1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide

C28H35N5O2 — CID 87331269

IUPAC1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide
SMILESCN1CCC(C(=O)N[C@@H](CCCCCC(=O)c2ccccn2)c2ncc(-c3ccccc3)[nH]2)CC1
InChIInChI=1S/C28H35N5O2/c1-33-18-15-22(16-19-33)28(35)32-24(27-30-20-25(31-27)21-10-4-2-5-11-21)13-6-3-7-14-26(34)23-12-8-9-17-29-23/h2,4-5,8-12,17,20,22,24H,3,6-7,13-16,18-19H2,1H3,(H,30,31)(H,32,35)/t24-/m0/s1
InChIKeyNBHIUHBQRKSJFW-DEOSSOPVSA-N
MW473.62 g/mol
LogP4.80
Rot. Bonds11

About 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide

1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide (PubChem CID 87331269) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide
PubChem CID87331269
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide
SMILESCN1CCC(C(=O)N[C@@H](CCCCCC(=O)c2ccccn2)c2ncc(-c3ccccc3)[nH]2)CC1
InChIInChI=1S/C28H35N5O2/c1-33-18-15-22(16-19-33)28(35)32-24(27-30-20-25(31-27)21-10-4-2-5-11-21)13-6-3-7-14-26(34)23-12-8-9-17-29-23/h2,4-5,8-12,17,20,22,24H,3,6-7,13-16,18-19H2,1H3,(H,30,31)(H,32,35)/t24-/m0/s1
InChIKeyNBHIUHBQRKSJFW-DEOSSOPVSA-N
XLogP4.80
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.80
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 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide?
The IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide (CID 87331269) is 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide is CN1CCC(C(=O)N[C@@H](CCCCCC(=O)c2ccccn2)c2ncc(-c3ccccc3)[nH]2)CC1.
What is the InChIKey of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide?
The InChIKey is NBHIUHBQRKSJFW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-33-18-15-22(16-19-33)28(35)32-24(27-30-20-25(31-27)21-10-4-2-5-11-21)13-6-3-7-14-26(34)23-12-8-9-17-29-23/h2,4-5,8-12,17,20,22,24H,3,6-7,13-16,18-19H2,1H3,(H,30,31)(H,32,35)/t24-/m0/s1.
What are the key properties of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide?
1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)-7-pyridin-2-ylheptyl]piperidine-4-carboxamide is sourced from PubChem (CID 87331269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).