2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide

C30H35N3O6 — CID 42484281

IUPAC2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccc(OCCc3ccccn3)c(OC)c2)[C@H]2CCCCNC2=O)c(OC)c1
InChIInChI=1S/C30H35N3O6/c1-36-23-11-12-24(27(19-23)37-2)30(35)33(25-9-5-7-16-32-29(25)34)20-21-10-13-26(28(18-21)38-3)39-17-14-22-8-4-6-15-31-22/h4,6,8,10-13,15,18-19,25H,5,7,9,14,16-17,20H2,1-3H3,(H,32,34)/t25-/m0/s1
InChIKeyRIGAKLLHRZBCLV-VWLOTQADSA-N
MW533.63 g/mol
LogP4.04
Rot. Bonds11

About 2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide

2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide (PubChem CID 42484281) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
PubChem CID42484281
Molecular FormulaC30H35N3O6
Molecular Weight533.63 g/mol
Exact Mass533.25
IUPAC Name2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccc(OCCc3ccccn3)c(OC)c2)[C@H]2CCCCNC2=O)c(OC)c1
InChIInChI=1S/C30H35N3O6/c1-36-23-11-12-24(27(19-23)37-2)30(35)33(25-9-5-7-16-32-29(25)34)20-21-10-13-26(28(18-21)38-3)39-17-14-22-8-4-6-15-31-22/h4,6,8,10-13,15,18-19,25H,5,7,9,14,16-17,20H2,1-3H3,(H,32,34)/t25-/m0/s1
InChIKeyRIGAKLLHRZBCLV-VWLOTQADSA-N
XLogP4.04
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
CID 45189926
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide
CID 42278052
2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 45225585
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 45194158
3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 42484368
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42466726
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
CID 42342607
2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 26336442
(2R)-N-cyclopropyl-N-[[4-methoxy-3-(2-pyridin-2-ylethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 42171769
N-cyclopentyl-2,4-dimethoxy-N-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]benzamide
CID 42472057
N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 45237714
N-[[4-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-3-methoxyphenyl]methyl]-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide
CID 45214146

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The IUPAC name of 2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide (CID 42484281) is 2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The canonical SMILES for 2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide is COc1ccc(C(=O)N(Cc2ccc(OCCc3ccccn3)c(OC)c2)[C@H]2CCCCNC2=O)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The InChIKey is RIGAKLLHRZBCLV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-36-23-11-12-24(27(19-23)37-2)30(35)33(25-9-5-7-16-32-29(25)34)20-21-10-13-26(28(18-21)38-3)39-17-14-22-8-4-6-15-31-22/h4,6,8,10-13,15,18-19,25H,5,7,9,14,16-17,20H2,1-3H3,(H,32,34)/t25-/m0/s1.
What are the key properties of 2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide?
2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide has a molecular weight of 533.63 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide is sourced from PubChem (CID 42484281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).