(3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone

C29H28N6O2 — CID 46064385

IUPAC(3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCCN(c3nc4ccccc4c4nnc(-c5ccccc5C)n34)CC2)c1
InChIInChI=1S/C29H28N6O2/c1-20-9-3-4-12-23(20)26-31-32-27-24-13-5-6-14-25(24)30-29(35(26)27)34-16-8-15-33(17-18-34)28(36)21-10-7-11-22(19-21)37-2/h3-7,9-14,19H,8,15-18H2,1-2H3
InChIKeyHPMYQHBCBSVMKX-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.61
Rot. Bonds4

About (3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone

(3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 46064385) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is (3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
PubChem CID46064385
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name(3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCCN(c3nc4ccccc4c4nnc(-c5ccccc5C)n34)CC2)c1
InChIInChI=1S/C29H28N6O2/c1-20-9-3-4-12-23(20)26-31-32-27-24-13-5-6-14-25(24)30-29(35(26)27)34-16-8-15-33(17-18-34)28(36)21-10-7-11-22(19-21)37-2/h3-7,9-14,19H,8,15-18H2,1-2H3
InChIKeyHPMYQHBCBSVMKX-UHFFFAOYSA-N
XLogP4.61
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46064373
2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 46064353
[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008
cyclopentyl-[4-[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46045091
3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 46064126
[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 46064169
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 42864773
(3-fluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46045057
4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 46164579
1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42864737
(4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 42864809
(2-fluorophenyl)-[4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46064324

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone (CID 46064385) is (3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone is COc1cccc(C(=O)N2CCCN(c3nc4ccccc4c4nnc(-c5ccccc5C)n34)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is HPMYQHBCBSVMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-20-9-3-4-12-23(20)26-31-32-27-24-13-5-6-14-25(24)30-29(35(26)27)34-16-8-15-33(17-18-34)28(36)21-10-7-11-22(19-21)37-2/h3-7,9-14,19H,8,15-18H2,1-2H3.
What are the key properties of (3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone?
(3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 492.58 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 46064385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).