ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate

C26H44N6O3 — CID 10277999

IUPACethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCCCCC1
InChIInChI=1S/C26H44N6O3/c1-3-35-25(34)29-24(32-15-9-4-5-10-16-32)28-22(19-21-11-7-6-8-12-21)23(33)30-26(20-27)13-17-31(2)18-14-26/h21-22H,3-19H2,1-2H3,(H,30,33)(H,28,29,34)/t22-/m0/s1
InChIKeyZKNFOWFRKCRWJU-QFIPXVFZSA-N
MW488.68 g/mol
LogP3.41
Rot. Bonds6

About ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate

ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate (PubChem CID 10277999) has the molecular formula C26H44N6O3 and a molecular weight of 488.68 g/mol. Its IUPAC name is ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate
PubChem CID10277999
Molecular FormulaC26H44N6O3
Molecular Weight488.68 g/mol
Exact Mass488.35
IUPAC Nameethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCCCCC1
InChIInChI=1S/C26H44N6O3/c1-3-35-25(34)29-24(32-15-9-4-5-10-16-32)28-22(19-21-11-7-6-8-12-21)23(33)30-26(20-27)13-17-31(2)18-14-26/h21-22H,3-19H2,1-2H3,(H,30,33)(H,28,29,34)/t22-/m0/s1
InChIKeyZKNFOWFRKCRWJU-QFIPXVFZSA-N
XLogP3.41
TPSA110.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate?
The IUPAC name of ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate (CID 10277999) is ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate is CCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCCCCC1.
What is the InChIKey of ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate?
The InChIKey is ZKNFOWFRKCRWJU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H44N6O3/c1-3-35-25(34)29-24(32-15-9-4-5-10-16-32)28-22(19-21-11-7-6-8-12-21)23(33)30-26(20-27)13-17-31(2)18-14-26/h21-22H,3-19H2,1-2H3,(H,30,33)(H,28,29,34)/t22-/m0/s1.
What are the key properties of ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate?
ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate has a molecular weight of 488.68 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate is sourced from PubChem (CID 10277999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).