N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C28H34N6O3 — CID 11168000

IUPACN-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H34N6O3/c35-26-23(11-10-21(20-5-2-1-3-6-20)18-33(26)17-19-8-9-19)30-27(36)32-15-12-22(13-16-32)34-24-7-4-14-29-25(24)31-28(34)37/h1-7,14,19,21-23H,8-13,15-18H2,(H,30,36)(H,29,31,37)/t21-,23-/m1/s1
InChIKeyLDJSYAUKRKXILX-FYYLOGMGSA-N
MW502.62 g/mol
LogP3.26
Rot. Bonds5

About N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 11168000) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID11168000
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC NameN-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H34N6O3/c35-26-23(11-10-21(20-5-2-1-3-6-20)18-33(26)17-19-8-9-19)30-27(36)32-15-12-22(13-16-32)34-24-7-4-14-29-25(24)31-28(34)37/h1-7,14,19,21-23H,8-13,15-18H2,(H,30,36)(H,29,31,37)/t21-,23-/m1/s1
InChIKeyLDJSYAUKRKXILX-FYYLOGMGSA-N
XLogP3.26
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 11168000) is N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is LDJSYAUKRKXILX-FYYLOGMGSA-N. The full InChI is InChI=1S/C28H34N6O3/c35-26-23(11-10-21(20-5-2-1-3-6-20)18-33(26)17-19-8-9-19)30-27(36)32-15-12-22(13-16-32)34-24-7-4-14-29-25(24)31-28(34)37/h1-7,14,19,21-23H,8-13,15-18H2,(H,30,36)(H,29,31,37)/t21-,23-/m1/s1.
What are the key properties of N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11168000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).