1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea

C28H33N5O4 — CID 46053486

IUPAC1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea
SMILESCOc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)Nc4cccc(C)c4C)cn3)CC2)cc1OC
InChIInChI=1S/C28H33N5O4/c1-19-7-5-8-23(20(19)2)31-28(35)30-22-10-12-26(29-18-22)32-13-6-14-33(16-15-32)27(34)21-9-11-24(36-3)25(17-21)37-4/h5,7-12,17-18H,6,13-16H2,1-4H3,(H2,30,31,35)
InChIKeyPSJYWSCDYXFLSY-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.71
Rot. Bonds6

About 1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea

1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea (PubChem CID 46053486) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea
PubChem CID46053486
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea
SMILESCOc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)Nc4cccc(C)c4C)cn3)CC2)cc1OC
InChIInChI=1S/C28H33N5O4/c1-19-7-5-8-23(20(19)2)31-28(35)30-22-10-12-26(29-18-22)32-13-6-14-33(16-15-32)27(34)21-9-11-24(36-3)25(17-21)37-4/h5,7-12,17-18H,6,13-16H2,1-4H3,(H2,30,31,35)
InChIKeyPSJYWSCDYXFLSY-UHFFFAOYSA-N
XLogP4.71
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]furan-2-carboxamide
CID 42856931
1-[6-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylurea
CID 83285222
1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46053513
1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea
CID 46053438
1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46053467
1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea
CID 42857231
6-(4-acetylpiperazin-1-yl)-N-(2,3-dimethylphenyl)pyridine-3-carboxamide
CID 109155117
benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 46053420
N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 42857024
1-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 46053501
tert-butyl 4-[5-[(2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate
CID 69454140
1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46053555

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea?
The IUPAC name of 1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea (CID 46053486) is 1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea.
What is the SMILES notation for 1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea?
The canonical SMILES for 1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea is COc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)Nc4cccc(C)c4C)cn3)CC2)cc1OC.
What is the InChIKey of 1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea?
The InChIKey is PSJYWSCDYXFLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-19-7-5-8-23(20(19)2)31-28(35)30-22-10-12-26(29-18-22)32-13-6-14-33(16-15-32)27(34)21-9-11-24(36-3)25(17-21)37-4/h5,7-12,17-18H,6,13-16H2,1-4H3,(H2,30,31,35).
What are the key properties of 1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea?
1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea has a molecular weight of 503.60 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(2,3-dimethylphenyl)urea is sourced from PubChem (CID 46053486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).