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

C68H94ClN13O11 — CID 157260774

IUPACbenzene-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
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ccc(C(=O)Nc4ccccc4N)cn3)CC2)C1.CC(C)(C)OC(=O)N1CC2(CCNCC2)C1.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)nc1.Nc1ccccc1N
InChIInChI=1S/C24H31N5O3.C19H27N3O4.C12H22N2O2.C7H6ClNO2.C6H8N2/c1-23(2,3)32-22(31)29-15-24(16-29)10-12-28(13-11-24)20-9-8-17(14-26-20)21(30)27-19-7-5-4-6-18(19)25;1-18(2,3)26-17(24)22-12-19(13-22)7-9-21(10-8-19)15-6-5-14(11-20-15)16(23)25-4;1-11(2,3)16-10(15)14-8-12(9-14)4-6-13-7-5-12;1-11-7(10)5-2-3-6(8)9-4-5;7-5-3-1-2-4-6(5)8/h4-9,14H,10-13,15-16,25H2,1-3H3,(H,27,30);5-6,11H,7-10,12-13H2,1-4H3;13H,4-9H2,1-3H3;2-4H,1H3;1-4H,7-8H2
InChIKeyAXKUMQZTBXJUKC-UHFFFAOYSA-N
MW1305.03 g/mol
LogP10.44
Rot. Bonds6

About 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

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 (PubChem CID 157260774) has the molecular formula C68H94ClN13O11 and a molecular weight of 1305.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzene-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
PubChem CID157260774
Molecular FormulaC68H94ClN13O11
Molecular Weight1305.03 g/mol
Exact Mass1303.69
IUPAC Namebenzene-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
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ccc(C(=O)Nc4ccccc4N)cn3)CC2)C1.CC(C)(C)OC(=O)N1CC2(CCNCC2)C1.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)nc1.Nc1ccccc1N
InChIInChI=1S/C24H31N5O3.C19H27N3O4.C12H22N2O2.C7H6ClNO2.C6H8N2/c1-23(2,3)32-22(31)29-15-24(16-29)10-12-28(13-11-24)20-9-8-17(14-26-20)21(30)27-19-7-5-4-6-18(19)25;1-18(2,3)26-17(24)22-12-19(13-22)7-9-21(10-8-19)15-6-5-14(11-20-15)16(23)25-4;1-11(2,3)16-10(15)14-8-12(9-14)4-6-13-7-5-12;1-11-7(10)5-2-3-6(8)9-4-5;7-5-3-1-2-4-6(5)8/h4-9,14H,10-13,15-16,25H2,1-3H3,(H,27,30);5-6,11H,7-10,12-13H2,1-4H3;13H,4-9H2,1-3H3;2-4H,1H3;1-4H,7-8H2
InChIKeyAXKUMQZTBXJUKC-UHFFFAOYSA-N
XLogP10.44
TPSA305.56 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.03
LogP ≤ 510.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

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 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 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
CID 44433631
3-[4-[3-Cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-(phenylcarbamoyl)piperazin-2-yl]propanoic acid;ethyl 5-chloro-6-[3-(phenylcarbamoylamino)azetidin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate;ethyl 5-cyano-2-methyl-6-[3-[(phenylcarbamoylamino)methyl]azetidin-1-yl]pyridine-3-carboxylate
CID 173118979
pyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate
CID 141231338
Benzyl 9-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-(5-methoxycarbonyl-2-pyridinyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 157154681
Benzene-1,2-diamine;tert-butyl 7-[5-[2-(2-aminophenyl)acetyl]-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 4-chlorobenzoate
CID 157422477
tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate
CID 157453195
6-[4-(4-Acetylpiperazin-1-yl)anilino]-2-(cyclobutylamino)pyridine-3-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;6-chloro-2-(cyclobutylamino)pyridine-3-carboxamide;6-chloro-2-(cyclobutylamino)pyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid;methyl 6-chloro-2-(cyclobutylamino)pyridine-3-carboxylate;methyl 2,6-dichloropyridine-3-carboxylate
CID 157504308
Benzene-1,2-diamine;benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;benzyl 7-(5-methoxycarbonyl-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-(5-methoxycarbonyl-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 157506766
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 4-chlorobenzoate
CID 157635063
Ethyl 5-bromo-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 157941822
methyl 6-[[(2S)-2-aminocyclohexyl]amino]-2-(benzylamino)pyridine-3-carboxylate;methyl 2-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 2-(benzylamino)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylate
CID 157969549
tert-butyl N-[[3-(aminomethyl)-2-pyridinyl]methyl]carbamate;tert-butyl N-[[3-[[[6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]-2-pyridinyl]methyl]carbamate;6-chloro-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid
CID 158008323

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC2(CCN(c3ccc(C(=O)Nc4ccccc4N)cn3)CC2)C1.CC(C)(C)OC(=O)N1CC2(CCNCC2)C1.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)nc1.Nc1ccccc1N.
What is the InChIKey of 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?
The InChIKey is AXKUMQZTBXJUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3.C19H27N3O4.C12H22N2O2.C7H6ClNO2.C6H8N2/c1-23(2,3)32-22(31)29-15-24(16-29)10-12-28(13-11-24)20-9-8-17(14-26-20)21(30)27-19-7-5-4-6-18(19)25;1-18(2,3)26-17(24)22-12-19(13-22)7-9-21(10-8-19)15-6-5-14(11-20-15)16(23)25-4;1-11(2,3)16-10(15)14-8-12(9-14)4-6-13-7-5-12;1-11-7(10)5-2-3-6(8)9-4-5;7-5-3-1-2-4-6(5)8/h4-9,14H,10-13,15-16,25H2,1-3H3,(H,27,30);5-6,11H,7-10,12-13H2,1-4H3;13H,4-9H2,1-3H3;2-4H,1H3;1-4H,7-8H2.
What are the key properties of 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?
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 has a molecular weight of 1305.03 g/mol, XLogP of 10.44, 6 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157260774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).