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

C70H96ClN11O11 — CID 157422477

IUPACbenzene-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
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ccc(C(=O)Cc4ccccc4N)cn3)CC2)C1.CC(C)(C)OC(=O)N1CC2(CCNCC2)C1.COC(=O)c1ccc(Cl)cc1.COC(=O)c1ccc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)nc1.Nc1ccccc1N
InChIInChI=1S/C25H32N4O3.C19H27N3O4.C12H22N2O2.C8H7ClO2.C6H8N2/c1-24(2,3)32-23(31)29-16-25(17-29)10-12-28(13-11-25)22-9-8-19(15-27-22)21(30)14-18-6-4-5-7-20(18)26;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;1-11-8(10)6-2-4-7(9)5-3-6;7-5-3-1-2-4-6(5)8/h4-9,15H,10-14,16-17,26H2,1-3H3;5-6,11H,7-10,12-13H2,1-4H3;13H,4-9H2,1-3H3;2-5H,1H3;1-4H,7-8H2
InChIKeyBPOMWCXXAMHBAL-UHFFFAOYSA-N
MW1303.06 g/mol
LogP11.22
Rot. Bonds7

About 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

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 (PubChem CID 157422477) has the molecular formula C70H96ClN11O11 and a molecular weight of 1303.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzene-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
PubChem CID157422477
Molecular FormulaC70H96ClN11O11
Molecular Weight1303.06 g/mol
Exact Mass1301.70
IUPAC Namebenzene-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
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ccc(C(=O)Cc4ccccc4N)cn3)CC2)C1.CC(C)(C)OC(=O)N1CC2(CCNCC2)C1.COC(=O)c1ccc(Cl)cc1.COC(=O)c1ccc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)nc1.Nc1ccccc1N
InChIInChI=1S/C25H32N4O3.C19H27N3O4.C12H22N2O2.C8H7ClO2.C6H8N2/c1-24(2,3)32-23(31)29-16-25(17-29)10-12-28(13-11-25)22-9-8-19(15-27-22)21(30)14-18-6-4-5-7-20(18)26;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;1-11-8(10)6-2-4-7(9)5-3-6;7-5-3-1-2-4-6(5)8/h4-9,15H,10-14,16-17,26H2,1-3H3;5-6,11H,7-10,12-13H2,1-4H3;13H,4-9H2,1-3H3;2-5H,1H3;1-4H,7-8H2
InChIKeyBPOMWCXXAMHBAL-UHFFFAOYSA-N
XLogP11.22
TPSA280.64 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.06
LogP ≤ 511.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
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
CID 158227283
CID 158227283
benzyl 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate;2,5-diazabicyclo[2.2.2]octane;dihydrochloride
CID 158263428
ethyl 5-chloro-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 5-chloro-6-[4-[(2-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 158811449
8-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-N-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carboxamide;tert-butyl 2,8-diazaspiro[4.5]decane-2-carboxylate;1-(6-chloro-3-pyridinyl)ethanone;deuterio(fluoro)methane;2-isocyanatoethylbenzene;methane;methyl 6-(2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxylate;2-methyl-5-phenylaniline
CID 159134333
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 4-chlorocyclohexane-1-carboxylate
CID 159896112
2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 161043554
2-(2-amino-5-phenylphenyl)-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;tert-butyl N-[2-[2-oxo-2-(6-piperidin-1-yl-3-pyridinyl)ethyl]-4-phenylphenyl]carbamate;methyl 6-chloropyridine-3-carboxylate;methyl 6-piperidin-1-ylpyridine-3-carboxylate;6-piperidin-1-ylpyridine-3-carboxylic acid
CID 161137820
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC2(CCN(c3ccc(C(=O)Cc4ccccc4N)cn3)CC2)C1.CC(C)(C)OC(=O)N1CC2(CCNCC2)C1.COC(=O)c1ccc(Cl)cc1.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-(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?
The InChIKey is BPOMWCXXAMHBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3.C19H27N3O4.C12H22N2O2.C8H7ClO2.C6H8N2/c1-24(2,3)32-23(31)29-16-25(17-29)10-12-28(13-11-25)22-9-8-19(15-27-22)21(30)14-18-6-4-5-7-20(18)26;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;1-11-8(10)6-2-4-7(9)5-3-6;7-5-3-1-2-4-6(5)8/h4-9,15H,10-14,16-17,26H2,1-3H3;5-6,11H,7-10,12-13H2,1-4H3;13H,4-9H2,1-3H3;2-5H,1H3;1-4H,7-8H2.
What are the key properties of 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?
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 has a molecular weight of 1303.06 g/mol, XLogP of 11.22, 7 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157422477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).