2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate

C71H82ClN15O9 — CID 161457388

IUPAC2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCC3(CCNC3)C2)nc1.Nc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(C(=O)OCc4cccnc4)C3)C2)nc1.O=C(OCc1cccnc1)n1ccnc1.c1ccc(CN2CCC3(CCNC3)C2)cc1
InChIInChI=1S/C26H28N6O3.C14H19N3O2.C14H20N2.C10H9N3O2.C7H6ClNO2/c27-21-5-1-2-6-22(21)30-24(33)20-7-8-23(29-15-20)31-12-9-26(17-31)10-13-32(18-26)25(34)35-16-19-4-3-11-28-14-19;1-19-13(18)11-2-3-12(16-8-11)17-7-5-14(10-17)4-6-15-9-14;1-2-4-13(5-3-1)10-16-9-7-14(12-16)6-8-15-11-14;14-10(13-5-4-12-8-13)15-7-9-2-1-3-11-6-9;1-11-7(10)5-2-3-6(8)9-4-5/h1-8,11,14-15H,9-10,12-13,16-18,27H2,(H,30,33);2-3,8,15H,4-7,9-10H2,1H3;1-5,15H,6-12H2;1-6,8H,7H2;2-4H,1H3
InChIKeyWBILCVOILXHMDY-UHFFFAOYSA-N
MW1324.99 g/mol
LogP9.46
Rot. Bonds12

About 2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate

2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate (PubChem CID 161457388) has the molecular formula C71H82ClN15O9 and a molecular weight of 1324.99 g/mol. Its IUPAC name is 2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate.

Molecular Properties

Compound Name2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate
PubChem CID161457388
Molecular FormulaC71H82ClN15O9
Molecular Weight1324.99 g/mol
Exact Mass1323.61
IUPAC Name2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate
SMILESCOC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCC3(CCNC3)C2)nc1.Nc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(C(=O)OCc4cccnc4)C3)C2)nc1.O=C(OCc1cccnc1)n1ccnc1.c1ccc(CN2CCC3(CCNC3)C2)cc1
InChIInChI=1S/C26H28N6O3.C14H19N3O2.C14H20N2.C10H9N3O2.C7H6ClNO2/c27-21-5-1-2-6-22(21)30-24(33)20-7-8-23(29-15-20)31-12-9-26(17-31)10-13-32(18-26)25(34)35-16-19-4-3-11-28-14-19;1-19-13(18)11-2-3-12(16-8-11)17-7-5-14(10-17)4-6-15-9-14;1-2-4-13(5-3-1)10-16-9-7-14(12-16)6-8-15-11-14;14-10(13-5-4-12-8-13)15-7-9-2-1-3-11-6-9;1-11-7(10)5-2-3-6(8)9-4-5/h1-8,11,14-15H,9-10,12-13,16-18,27H2,(H,30,33);2-3,8,15H,4-7,9-10H2,1H3;1-5,15H,6-12H2;1-6,8H,7H2;2-4H,1H3
InChIKeyWBILCVOILXHMDY-UHFFFAOYSA-N
XLogP9.46
TPSA279.61 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001324.99
LogP ≤ 59.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate with MolForge

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Related Compounds

(3R)-1-benzylpiperidin-3-amine;tert-butyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;tert-butyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-cyanoacetic acid;4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;methane
CID 157221106
Benzene-1,2-diamine;tert-butyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-(5-methoxycarbonyl-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate
CID 157260774
(3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
CID 158059184
bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 158219015
CID 158227283
CID 158227283
Tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;tert-butyl 8-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate;methanol;methyl 4-[[5-(2,8-diazaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;bis(methyl 4-[[5-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate);pyridine-3-carbaldehyde
CID 158228296
(3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-cyanoacetic acid;propan-2-ol;propan-2-yl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 158244935
(3R)-1-benzylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 158281645
Tert-butyl 4-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;5-chloro-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-(4-piperazin-1-ylphenyl)imidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-one;pyridine-3-carboxylic acid;hydrochloride
CID 158348200
6-(ethylcarbamoylamino)-N-phenyl-4-(pyridin-3-ylamino)pyridine-3-carboxamide;ethyl 4-chloro-6-(ethylcarbamoylamino)pyridine-3-carboxylate;ethyl 6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carboxylate
CID 158367468
benzyl (2S,5R)-5-amino-2-methylpiperidine-1-carboxylate;2-cyanoacetic acid;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
CID 158577932
Tert-butyl 3-aminopyrrolidine-1-carboxylate;7-chloro-3-(2,6-difluorophenyl)-1-(1-methylpyrrolidin-3-yl)-1,6-naphthyridin-2-one;6-chloro-4-[(1-methylpyrrolidin-3-yl)amino]pyridine-3-carbaldehyde;[6-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]methanol;3-(2,6-difluorophenyl)-7-[(5-fluoro-2-pyridinyl)amino]-1-(1-methylpyrrolidin-3-yl)-1,6-naphthyridin-2-one;1-(2,6-difluorophenyl)propan-2-one;dioxomanganese;ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;5-fluoropyridin-2-amine;methane
CID 158836912

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate?
The IUPAC name of 2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate (CID 161457388) is 2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate.
What is the SMILES notation for 2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate?
The canonical SMILES for 2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate is COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCC3(CCNC3)C2)nc1.Nc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(C(=O)OCc4cccnc4)C3)C2)nc1.O=C(OCc1cccnc1)n1ccnc1.c1ccc(CN2CCC3(CCNC3)C2)cc1.
What is the InChIKey of 2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate?
The InChIKey is WBILCVOILXHMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3.C14H19N3O2.C14H20N2.C10H9N3O2.C7H6ClNO2/c27-21-5-1-2-6-22(21)30-24(33)20-7-8-23(29-15-20)31-12-9-26(17-31)10-13-32(18-26)25(34)35-16-19-4-3-11-28-14-19;1-19-13(18)11-2-3-12(16-8-11)17-7-5-14(10-17)4-6-15-9-14;1-2-4-13(5-3-1)10-16-9-7-14(12-16)6-8-15-11-14;14-10(13-5-4-12-8-13)15-7-9-2-1-3-11-6-9;1-11-7(10)5-2-3-6(8)9-4-5/h1-8,11,14-15H,9-10,12-13,16-18,27H2,(H,30,33);2-3,8,15H,4-7,9-10H2,1H3;1-5,15H,6-12H2;1-6,8H,7H2;2-4H,1H3.
What are the key properties of 2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate?
2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate has a molecular weight of 1324.99 g/mol, XLogP of 9.46, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate is sourced from PubChem (CID 161457388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).