(3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone

C28H26N4O2 — CID 38462791

IUPAC(3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3cc(-c4ccncc4)nc4ccccc34)CC2)c1
InChIInChI=1S/C28H26N4O2/c1-20-6-4-7-22(18-20)27(33)31-14-5-15-32(17-16-31)28(34)24-19-26(21-10-12-29-13-11-21)30-25-9-3-2-8-23(24)25/h2-4,6-13,18-19H,5,14-17H2,1H3
InChIKeySAGRRXIPVSSKCF-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.59
Rot. Bonds3

About (3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone

(3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 38462791) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is (3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID38462791
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name(3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3cc(-c4ccncc4)nc4ccccc34)CC2)c1
InChIInChI=1S/C28H26N4O2/c1-20-6-4-7-22(18-20)27(33)31-14-5-15-32(17-16-31)28(34)24-19-26(21-10-12-29-13-11-21)30-25-9-3-2-8-23(24)25/h2-4,6-13,18-19H,5,14-17H2,1H3
InChIKeySAGRRXIPVSSKCF-UHFFFAOYSA-N
XLogP4.59
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(4-chlorophenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]methanone
CID 37068160
[2-(3-methylphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 3533983
[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 167790601
[(2R)-2-methyl-1,4-oxazepan-4-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 97279020
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
azetidin-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
CID 7677683
(6-methyl-2-pyridin-4-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 1261235
(2-pyridin-3-ylquinolin-4-yl)-pyrrolidin-1-ylmethanone
CID 3412131
[4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone
CID 3532742
(3-aminopiperidin-1-yl)-(2-pyridin-4-ylquinolin-4-yl)methanone;dihydrochloride
CID 119379560
piperidin-1-yl-(2-pyridin-3-ylquinolin-4-yl)methanone
CID 25179508

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone (CID 38462791) is (3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1cccc(C(=O)N2CCCN(C(=O)c3cc(-c4ccncc4)nc4ccccc34)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is SAGRRXIPVSSKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-20-6-4-7-22(18-20)27(33)31-14-5-15-32(17-16-31)28(34)24-19-26(21-10-12-29-13-11-21)30-25-9-3-2-8-23(24)25/h2-4,6-13,18-19H,5,14-17H2,1H3.
What are the key properties of (3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone?
(3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 450.54 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 38462791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).