(3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide

C25H36N4O3 — CID 87331488

IUPAC(3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide
SMILESCOc1cccc(-c2cnc([C@H](CCCCCC(C)=O)NC(=O)[C@@H]3CCCN(C)C3)[nH]2)c1
InChIInChI=1S/C25H36N4O3/c1-18(30)9-5-4-6-13-22(28-25(31)20-11-8-14-29(2)17-20)24-26-16-23(27-24)19-10-7-12-21(15-19)32-3/h7,10,12,15-16,20,22H,4-6,8-9,11,13-14,17H2,1-3H3,(H,26,27)(H,28,31)/t20-,22+/m1/s1
InChIKeyIEJXEQQHXZZJSE-IRLDBZIGSA-N
MW440.59 g/mol
LogP4.12
Rot. Bonds11

About (3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide

(3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide (PubChem CID 87331488) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide
PubChem CID87331488
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name(3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide
SMILESCOc1cccc(-c2cnc([C@H](CCCCCC(C)=O)NC(=O)[C@@H]3CCCN(C)C3)[nH]2)c1
InChIInChI=1S/C25H36N4O3/c1-18(30)9-5-4-6-13-22(28-25(31)20-11-8-14-29(2)17-20)24-26-16-23(27-24)19-10-7-12-21(15-19)32-3/h7,10,12,15-16,20,22H,4-6,8-9,11,13-14,17H2,1-3H3,(H,26,27)(H,28,31)/t20-,22+/m1/s1
InChIKeyIEJXEQQHXZZJSE-IRLDBZIGSA-N
XLogP4.12
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide (CID 87331488) is (3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide is COc1cccc(-c2cnc([C@H](CCCCCC(C)=O)NC(=O)[C@@H]3CCCN(C)C3)[nH]2)c1.
What is the InChIKey of (3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is IEJXEQQHXZZJSE-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-18(30)9-5-4-6-13-22(28-25(31)20-11-8-14-29(2)17-20)24-26-16-23(27-24)19-10-7-12-21(15-19)32-3/h7,10,12,15-16,20,22H,4-6,8-9,11,13-14,17H2,1-3H3,(H,26,27)(H,28,31)/t20-,22+/m1/s1.
What are the key properties of (3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide?
(3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 87331488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).