N-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide

C31H40N6O3 — CID 118223860

IUPACN-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
SMILESC/C=C/C(=O)N1CCCCC(n2c(NC(=O)c3cc(C)nc(C)c3)nc3cc(CN4CC[C@H](OC)C4)ccc32)C1
InChIInChI=1S/C31H40N6O3/c1-5-8-29(38)36-13-7-6-9-25(19-36)37-28-11-10-23(18-35-14-12-26(20-35)40-4)17-27(28)33-31(37)34-30(39)24-15-21(2)32-22(3)16-24/h5,8,10-11,15-17,25-26H,6-7,9,12-14,18-20H2,1-4H3,(H,33,34,39)/b8-5+/t25?,26-/m0/s1
InChIKeyIACXGBQFWATELN-CPEHPBMISA-N
MW544.70 g/mol
LogP4.65
Rot. Bonds7

About N-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide

N-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide (PubChem CID 118223860) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
PubChem CID118223860
Molecular FormulaC31H40N6O3
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC NameN-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
SMILESC/C=C/C(=O)N1CCCCC(n2c(NC(=O)c3cc(C)nc(C)c3)nc3cc(CN4CC[C@H](OC)C4)ccc32)C1
InChIInChI=1S/C31H40N6O3/c1-5-8-29(38)36-13-7-6-9-25(19-36)37-28-11-10-23(18-35-14-12-26(20-35)40-4)17-27(28)33-31(37)34-30(39)24-15-21(2)32-22(3)16-24/h5,8,10-11,15-17,25-26H,6-7,9,12-14,18-20H2,1-4H3,(H,33,34,39)/b8-5+/t25?,26-/m0/s1
InChIKeyIACXGBQFWATELN-CPEHPBMISA-N
XLogP4.65
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?
The IUPAC name of N-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide (CID 118223860) is N-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide.
What is the SMILES notation for N-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?
The canonical SMILES for N-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide is C/C=C/C(=O)N1CCCCC(n2c(NC(=O)c3cc(C)nc(C)c3)nc3cc(CN4CC[C@H](OC)C4)ccc32)C1.
What is the InChIKey of N-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?
The InChIKey is IACXGBQFWATELN-CPEHPBMISA-N. The full InChI is InChI=1S/C31H40N6O3/c1-5-8-29(38)36-13-7-6-9-25(19-36)37-28-11-10-23(18-35-14-12-26(20-35)40-4)17-27(28)33-31(37)34-30(39)24-15-21(2)32-22(3)16-24/h5,8,10-11,15-17,25-26H,6-7,9,12-14,18-20H2,1-4H3,(H,33,34,39)/b8-5+/t25?,26-/m0/s1.
What are the key properties of N-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide?
N-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide has a molecular weight of 544.70 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(E)-but-2-enoyl]azepan-3-yl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 118223860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).