4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide

C27H35FN6O2 — CID 118453191

IUPAC4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)C1(F)CCN(C)CC1)c1ncc(-c2ccc3ccncc3c2)[nH]1
InChIInChI=1S/C27H35FN6O2/c1-29-24(35)7-5-3-4-6-22(33-26(36)27(28)11-14-34(2)15-12-27)25-31-18-23(32-25)20-9-8-19-10-13-30-17-21(19)16-20/h8-10,13,16-18,22H,3-7,11-12,14-15H2,1-2H3,(H,29,35)(H,31,32)(H,33,36)/t22-/m0/s1
InChIKeyNKELRPRIQRUNKP-QFIPXVFZSA-N
MW494.62 g/mol
LogP3.91
Rot. Bonds10

About 4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide

4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide (PubChem CID 118453191) has the molecular formula C27H35FN6O2 and a molecular weight of 494.62 g/mol. Its IUPAC name is 4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
PubChem CID118453191
Molecular FormulaC27H35FN6O2
Molecular Weight494.62 g/mol
Exact Mass494.28
IUPAC Name4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)C1(F)CCN(C)CC1)c1ncc(-c2ccc3ccncc3c2)[nH]1
InChIInChI=1S/C27H35FN6O2/c1-29-24(35)7-5-3-4-6-22(33-26(36)27(28)11-14-34(2)15-12-27)25-31-18-23(32-25)20-9-8-19-10-13-30-17-21(19)16-20/h8-10,13,16-18,22H,3-7,11-12,14-15H2,1-2H3,(H,29,35)(H,31,32)(H,33,36)/t22-/m0/s1
InChIKeyNKELRPRIQRUNKP-QFIPXVFZSA-N
XLogP3.91
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.91
H-Bond Donors ≤ 53
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 4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of 4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide (CID 118453191) is 4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for 4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)C1(F)CCN(C)CC1)c1ncc(-c2ccc3ccncc3c2)[nH]1.
What is the InChIKey of 4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is NKELRPRIQRUNKP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35FN6O2/c1-29-24(35)7-5-3-4-6-22(33-26(36)27(28)11-14-34(2)15-12-27)25-31-18-23(32-25)20-9-8-19-10-13-30-17-21(19)16-20/h8-10,13,16-18,22H,3-7,11-12,14-15H2,1-2H3,(H,29,35)(H,31,32)(H,33,36)/t22-/m0/s1.
What are the key properties of 4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide?
4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 118453191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).