N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide

C32H40N6O4 — CID 57210753

IUPACN-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide
SMILESCOc1cc(C(=O)NCC(CCN2CCCN(c3nc4ccccc4[nH]3)CC2)c2cccnc2)c(C)c(OC)c1OC
InChIInChI=1S/C32H40N6O4/c1-22-25(19-28(40-2)30(42-4)29(22)41-3)31(39)34-21-24(23-9-7-13-33-20-23)12-16-37-14-8-15-38(18-17-37)32-35-26-10-5-6-11-27(26)36-32/h5-7,9-11,13,19-20,24H,8,12,14-18,21H2,1-4H3,(H,34,39)(H,35,36)
InChIKeyQNUZUSBRSYYSMN-UHFFFAOYSA-N
MW572.71 g/mol
LogP4.41
Rot. Bonds11

About N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide

N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide (PubChem CID 57210753) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide
PubChem CID57210753
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC NameN-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide
SMILESCOc1cc(C(=O)NCC(CCN2CCCN(c3nc4ccccc4[nH]3)CC2)c2cccnc2)c(C)c(OC)c1OC
InChIInChI=1S/C32H40N6O4/c1-22-25(19-28(40-2)30(42-4)29(22)41-3)31(39)34-21-24(23-9-7-13-33-20-23)12-16-37-14-8-15-38(18-17-37)32-35-26-10-5-6-11-27(26)36-32/h5-7,9-11,13,19-20,24H,8,12,14-18,21H2,1-4H3,(H,34,39)(H,35,36)
InChIKeyQNUZUSBRSYYSMN-UHFFFAOYSA-N
XLogP4.41
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide?
The IUPAC name of N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide (CID 57210753) is N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide.
What is the SMILES notation for N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide?
The canonical SMILES for N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide is COc1cc(C(=O)NCC(CCN2CCCN(c3nc4ccccc4[nH]3)CC2)c2cccnc2)c(C)c(OC)c1OC.
What is the InChIKey of N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide?
The InChIKey is QNUZUSBRSYYSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-22-25(19-28(40-2)30(42-4)29(22)41-3)31(39)34-21-24(23-9-7-13-33-20-23)12-16-37-14-8-15-38(18-17-37)32-35-26-10-5-6-11-27(26)36-32/h5-7,9-11,13,19-20,24H,8,12,14-18,21H2,1-4H3,(H,34,39)(H,35,36).
What are the key properties of N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide?
N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide has a molecular weight of 572.71 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide is sourced from PubChem (CID 57210753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).