N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide

C29H39N5O3 — CID 87332187

IUPACN-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
SMILESCON(C)C(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C29H39N5O3/c1-33-17-15-22(16-18-33)29(36)32-25(11-5-4-6-12-27(35)34(2)37-3)28-30-20-26(31-28)24-14-13-21-9-7-8-10-23(21)19-24/h7-10,13-14,19-20,22,25H,4-6,11-12,15-18H2,1-3H3,(H,30,31)(H,32,36)/t25-/m0/s1
InChIKeyAEQPPDVWBLMWLL-VWLOTQADSA-N
MW505.66 g/mol
LogP4.70
Rot. Bonds11

About N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide

N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide (PubChem CID 87332187) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
PubChem CID87332187
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC NameN-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
SMILESCON(C)C(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C29H39N5O3/c1-33-17-15-22(16-18-33)29(36)32-25(11-5-4-6-12-27(35)34(2)37-3)28-30-20-26(31-28)24-14-13-21-9-7-8-10-23(21)19-24/h7-10,13-14,19-20,22,25H,4-6,11-12,15-18H2,1-3H3,(H,30,31)(H,32,36)/t25-/m0/s1
InChIKeyAEQPPDVWBLMWLL-VWLOTQADSA-N
XLogP4.70
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide
CID 118453130
(3R)-1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxooctyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928604
(3S)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171930187
1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide
CID 44589633
N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
CID 87332162
N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
CID 44589632
1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928322
1-methyl-N-[8-(methylamino)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxooctyl]piperidine-4-carboxamide
CID 123619194
1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 171923038
N-[(1S)-1-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171931986
(3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide
CID 87331488
N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
CID 155924154

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide (CID 87332187) is N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide is CON(C)C(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is AEQPPDVWBLMWLL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-33-17-15-22(16-18-33)29(36)32-25(11-5-4-6-12-27(35)34(2)37-3)28-30-20-26(31-28)24-14-13-21-9-7-8-10-23(21)19-24/h7-10,13-14,19-20,22,25H,4-6,11-12,15-18H2,1-3H3,(H,30,31)(H,32,36)/t25-/m0/s1.
What are the key properties of N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide?
N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 87332187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).