benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C27H29N5O3 — CID 24745586

IUPACbenzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESNc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(C(=O)OCc4ccccc4)C3)C2)nc1
InChIInChI=1S/C27H29N5O3/c28-22-8-4-5-9-23(22)30-25(33)21-10-11-24(29-16-21)31-14-12-27(18-31)13-15-32(19-27)26(34)35-17-20-6-2-1-3-7-20/h1-11,16H,12-15,17-19,28H2,(H,30,33)
InChIKeyMNRXXSXRXDMZNQ-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.16
Rot. Bonds5

About benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 24745586) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID24745586
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Namebenzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESNc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(C(=O)OCc4ccccc4)C3)C2)nc1
InChIInChI=1S/C27H29N5O3/c28-22-8-4-5-9-23(22)30-25(33)21-10-11-24(29-16-21)31-14-12-27(18-31)13-15-32(19-27)26(34)35-17-20-6-2-1-3-7-20/h1-11,16H,12-15,17-19,28H2,(H,30,33)
InChIKeyMNRXXSXRXDMZNQ-UHFFFAOYSA-N
XLogP4.16
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate with MolForge

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Related Compounds

2-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 68900468
tert-butyl (5R)-2-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 143469921
benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 16663009
9-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2,9-diazaspiro[4.5]decane-2-carboxylic acid
CID 68901246
9-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-N-ethyl-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 24744160
N-(2-amino-5-phenylphenyl)-6-(2-butanoyl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carboxamide
CID 58234893
N-(2-aminophenyl)-6-(1,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
CID 123593113
pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 16663150
N-(2-aminophenyl)-6-[4-anilino-4-(methylcarbamoyl)piperidin-1-yl]pyridine-3-carboxamide
CID 89175435
tert-butyl 1'-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 25009486
N-(2-aminophenyl)-6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carboxamide
CID 69085241
N-(2-aminophenyl)-6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carboxamide
CID 16662758

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 24745586) is benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is Nc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(C(=O)OCc4ccccc4)C3)C2)nc1.
What is the InChIKey of benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is MNRXXSXRXDMZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c28-22-8-4-5-9-23(22)30-25(33)21-10-11-24(29-16-21)31-14-12-27(18-31)13-15-32(19-27)26(34)35-17-20-6-2-1-3-7-20/h1-11,16H,12-15,17-19,28H2,(H,30,33).
What are the key properties of benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 24745586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).