benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C26H27N5O3 — CID 16663009

IUPACbenzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESNc1ccccc1NC(=O)c1ccc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OCc2ccccc2)nc1
InChIInChI=1S/C26H27N5O3/c27-22-8-4-5-9-23(22)29-25(32)19-10-13-24(28-14-19)30-15-20-11-12-21(16-30)31(20)26(33)34-17-18-6-2-1-3-7-18/h1-10,13-14,20-21H,11-12,15-17,27H2,(H,29,32)/t20-,21+
InChIKeyJSIUIABSNRSYTH-OYRHEFFESA-N
MW457.53 g/mol
LogP3.91
Rot. Bonds5

About benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 16663009) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID16663009
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Namebenzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESNc1ccccc1NC(=O)c1ccc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OCc2ccccc2)nc1
InChIInChI=1S/C26H27N5O3/c27-22-8-4-5-9-23(22)29-25(32)19-10-13-24(28-14-19)30-15-20-11-12-21(16-30)31(20)26(33)34-17-18-6-2-1-3-7-18/h1-10,13-14,20-21H,11-12,15-17,27H2,(H,29,32)/t20-,21+
InChIKeyJSIUIABSNRSYTH-OYRHEFFESA-N
XLogP3.91
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 24745586
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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carboxamide
CID 16662758
N-(2-aminophenyl)-6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carboxamide
CID 69085241
N-(2-aminophenyl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide
CID 16662939
2-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 68900468
(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 16662872
N-(2-aminophenyl)-6-(1,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
CID 123593113
N-(2-benzylphenyl)-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 43068945
(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide
CID 16662874
(1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 69081842
N-(2-aminophenyl)-6-[4-anilino-4-(methylcarbamoyl)piperidin-1-yl]pyridine-3-carboxamide
CID 89175435

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 16663009) is benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Nc1ccccc1NC(=O)c1ccc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OCc2ccccc2)nc1.
What is the InChIKey of benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JSIUIABSNRSYTH-OYRHEFFESA-N. The full InChI is InChI=1S/C26H27N5O3/c27-22-8-4-5-9-23(22)29-25(32)19-10-13-24(28-14-19)30-15-20-11-12-21(16-30)31(20)26(33)34-17-18-6-2-1-3-7-18/h1-10,13-14,20-21H,11-12,15-17,27H2,(H,29,32)/t20-,21+.
What are the key properties of benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 16663009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).