tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate

C68H98ClN11O11 — CID 162178110

IUPACtert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc(C(=O)Nc3ccccc3N)cn1)CC2.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1
InChIInChI=1S/C26H35N5O3.C21H31N3O4.C14H26N2O2.C7H6ClNO2/c1-25(2,3)34-24(33)31-16-12-26(13-17-31)10-14-30(15-11-26)22-9-8-19(18-28-22)23(32)29-21-7-5-4-6-20(21)27;1-20(2,3)28-19(26)24-13-9-21(10-14-24)7-11-23(12-8-21)17-6-5-16(15-22-17)18(25)27-4;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-11-7(10)5-2-3-6(8)9-4-5/h4-9,18H,10-17,27H2,1-3H3,(H,29,32);5-6,15H,7-14H2,1-4H3;15H,4-11H2,1-3H3;2-4H,1H3
InChIKeyZOQVGJXNLUGCBI-UHFFFAOYSA-N
MW1281.05 g/mol
LogP11.93
Rot. Bonds6

About tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate

tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate (PubChem CID 162178110) has the molecular formula C68H98ClN11O11 and a molecular weight of 1281.05 g/mol. Its IUPAC name is tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate
PubChem CID162178110
Molecular FormulaC68H98ClN11O11
Molecular Weight1281.05 g/mol
Exact Mass1279.71
IUPAC Nametert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc(C(=O)Nc3ccccc3N)cn1)CC2.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1
InChIInChI=1S/C26H35N5O3.C21H31N3O4.C14H26N2O2.C7H6ClNO2/c1-25(2,3)34-24(33)31-16-12-26(13-17-31)10-14-30(15-11-26)22-9-8-19(18-28-22)23(32)29-21-7-5-4-6-20(21)27;1-20(2,3)28-19(26)24-13-9-21(10-14-24)7-11-23(12-8-21)17-6-5-16(15-22-17)18(25)27-4;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-11-7(10)5-2-3-6(8)9-4-5/h4-9,18H,10-17,27H2,1-3H3,(H,29,32);5-6,15H,7-14H2,1-4H3;15H,4-11H2,1-3H3;2-4H,1H3
InChIKeyZOQVGJXNLUGCBI-UHFFFAOYSA-N
XLogP11.93
TPSA253.52 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.05
LogP ≤ 511.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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 tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate with MolForge

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Related Compounds

Pyridin-3-ylmethyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[2.2.2]octane-2-carboxylate
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Methyl 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinate
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Methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 155901900
Pyridin-3-ylmethyl 5-[5-[(2-aminophenyl)carbamoyl]pyridin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid
CID 69082675
Methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 177322711
Methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 177322966
Methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 177323007
pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid
CID 16663149
3-[4-[3-Cyano-5-ethoxycarbonyl-6-(trifluoromethyl)pyridin-2-yl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 161852346
N-(5-chloropyridin-2-yl)-2-[[1-(3-methoxycarbonylpyridin-4-yl)piperidin-4-ylmethyl]amino]benzamide
CID 21906560
Pyridin-3-ylmethyl 8-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 24745935
Methyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]anilino]methyl]piperidin-1-yl]pyridine-3-carboxylate
CID 53952336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate?
The IUPAC name of tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate (CID 162178110) is tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ccc(C(=O)Nc3ccccc3N)cn1)CC2.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)nc1.
What is the InChIKey of tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate?
The InChIKey is ZOQVGJXNLUGCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3.C21H31N3O4.C14H26N2O2.C7H6ClNO2/c1-25(2,3)34-24(33)31-16-12-26(13-17-31)10-14-30(15-11-26)22-9-8-19(18-28-22)23(32)29-21-7-5-4-6-20(21)27;1-20(2,3)28-19(26)24-13-9-21(10-14-24)7-11-23(12-8-21)17-6-5-16(15-22-17)18(25)27-4;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-11-7(10)5-2-3-6(8)9-4-5/h4-9,18H,10-17,27H2,1-3H3,(H,29,32);5-6,15H,7-14H2,1-4H3;15H,4-11H2,1-3H3;2-4H,1H3.
What are the key properties of tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate?
tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate has a molecular weight of 1281.05 g/mol, XLogP of 11.93, 6 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 162178110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).