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

C36H43N5O3 — CID 67266622

IUPAC1-methyl-N-[(1S)-7-oxo-1-[5-phenyl-1-(phenylmethoxymethyl)imidazol-2-yl]-7-pyridin-2-ylheptyl]piperidine-4-carboxamide
SMILESCN1CCC(C(=O)N[C@@H](CCCCCC(=O)c2ccccn2)c2ncc(-c3ccccc3)n2COCc2ccccc2)CC1
InChIInChI=1S/C36H43N5O3/c1-40-23-20-30(21-24-40)36(43)39-32(18-9-4-10-19-34(42)31-17-11-12-22-37-31)35-38-25-33(29-15-7-3-8-16-29)41(35)27-44-26-28-13-5-2-6-14-28/h2-3,5-8,11-17,22,25,30,32H,4,9-10,18-21,23-24,26-27H2,1H3,(H,39,43)/t32-/m0/s1
InChIKeyMIOXSHPEJPQOBT-YTTGMZPUSA-N
MW593.77 g/mol
LogP6.45
Rot. Bonds15

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

1-methyl-N-[(1S)-7-oxo-1-[5-phenyl-1-(phenylmethoxymethyl)imidazol-2-yl]-7-pyridin-2-ylheptyl]piperidine-4-carboxamide (PubChem CID 67266622) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-[5-phenyl-1-(phenylmethoxymethyl)imidazol-2-yl]-7-pyridin-2-ylheptyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S)-7-oxo-1-[5-phenyl-1-(phenylmethoxymethyl)imidazol-2-yl]-7-pyridin-2-ylheptyl]piperidine-4-carboxamide
PubChem CID67266622
Molecular FormulaC36H43N5O3
Molecular Weight593.77 g/mol
Exact Mass593.34
IUPAC Name1-methyl-N-[(1S)-7-oxo-1-[5-phenyl-1-(phenylmethoxymethyl)imidazol-2-yl]-7-pyridin-2-ylheptyl]piperidine-4-carboxamide
SMILESCN1CCC(C(=O)N[C@@H](CCCCCC(=O)c2ccccn2)c2ncc(-c3ccccc3)n2COCc2ccccc2)CC1
InChIInChI=1S/C36H43N5O3/c1-40-23-20-30(21-24-40)36(43)39-32(18-9-4-10-19-34(42)31-17-11-12-22-37-31)35-38-25-33(29-15-7-3-8-16-29)41(35)27-44-26-28-13-5-2-6-14-28/h2-3,5-8,11-17,22,25,30,32H,4,9-10,18-21,23-24,26-27H2,1H3,(H,39,43)/t32-/m0/s1
InChIKeyMIOXSHPEJPQOBT-YTTGMZPUSA-N
XLogP6.45
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-1-(phenylmethoxymethyl)imidazol-2-yl]-7-pyridin-2-ylheptyl]piperidine-4-carboxamide?
The IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-[5-phenyl-1-(phenylmethoxymethyl)imidazol-2-yl]-7-pyridin-2-ylheptyl]piperidine-4-carboxamide (CID 67266622) is 1-methyl-N-[(1S)-7-oxo-1-[5-phenyl-1-(phenylmethoxymethyl)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-1-(phenylmethoxymethyl)imidazol-2-yl]-7-pyridin-2-ylheptyl]piperidine-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S)-7-oxo-1-[5-phenyl-1-(phenylmethoxymethyl)imidazol-2-yl]-7-pyridin-2-ylheptyl]piperidine-4-carboxamide is CN1CCC(C(=O)N[C@@H](CCCCCC(=O)c2ccccn2)c2ncc(-c3ccccc3)n2COCc2ccccc2)CC1.
What is the InChIKey of 1-methyl-N-[(1S)-7-oxo-1-[5-phenyl-1-(phenylmethoxymethyl)imidazol-2-yl]-7-pyridin-2-ylheptyl]piperidine-4-carboxamide?
The InChIKey is MIOXSHPEJPQOBT-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-40-23-20-30(21-24-40)36(43)39-32(18-9-4-10-19-34(42)31-17-11-12-22-37-31)35-38-25-33(29-15-7-3-8-16-29)41(35)27-44-26-28-13-5-2-6-14-28/h2-3,5-8,11-17,22,25,30,32H,4,9-10,18-21,23-24,26-27H2,1H3,(H,39,43)/t32-/m0/s1.
What are the key properties of 1-methyl-N-[(1S)-7-oxo-1-[5-phenyl-1-(phenylmethoxymethyl)imidazol-2-yl]-7-pyridin-2-ylheptyl]piperidine-4-carboxamide?
1-methyl-N-[(1S)-7-oxo-1-[5-phenyl-1-(phenylmethoxymethyl)imidazol-2-yl]-7-pyridin-2-ylheptyl]piperidine-4-carboxamide has a molecular weight of 593.77 g/mol, XLogP of 6.45, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-7-oxo-1-[5-phenyl-1-(phenylmethoxymethyl)imidazol-2-yl]-7-pyridin-2-ylheptyl]piperidine-4-carboxamide is sourced from PubChem (CID 67266622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).