N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide

C25H32N4O3 — CID 102564334

IUPACN-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1c(C)cc(C)n(CC2CCCO2)c1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H32N4O3/c1-5-15(2)22(23-26-19-10-6-7-11-20(19)27-23)28-24(30)21-16(3)13-17(4)29(25(21)31)14-18-9-8-12-32-18/h6-7,10-11,13,15,18,22H,5,8-9,12,14H2,1-4H3,(H,26,27)(H,28,30)/t15-,18?,22-/m0/s1
InChIKeyPLVYCSPASCMJJU-YXHQUHRKSA-N
MW436.56 g/mol
LogP4.04
Rot. Bonds7

About N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide

N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 102564334) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
PubChem CID102564334
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1c(C)cc(C)n(CC2CCCO2)c1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H32N4O3/c1-5-15(2)22(23-26-19-10-6-7-11-20(19)27-23)28-24(30)21-16(3)13-17(4)29(25(21)31)14-18-9-8-12-32-18/h6-7,10-11,13,15,18,22H,5,8-9,12,14H2,1-4H3,(H,26,27)(H,28,30)/t15-,18?,22-/m0/s1
InChIKeyPLVYCSPASCMJJU-YXHQUHRKSA-N
XLogP4.04
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide (CID 102564334) is N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide is CC[C@H](C)[C@H](NC(=O)c1c(C)cc(C)n(CC2CCCO2)c1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is PLVYCSPASCMJJU-YXHQUHRKSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-5-15(2)22(23-26-19-10-6-7-11-20(19)27-23)28-24(30)21-16(3)13-17(4)29(25(21)31)14-18-9-8-12-32-18/h6-7,10-11,13,15,18,22H,5,8-9,12,14H2,1-4H3,(H,26,27)(H,28,30)/t15-,18?,22-/m0/s1.
What are the key properties of N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 102564334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).