3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one

C26H28ClN3O2 — CID 60574820

IUPAC3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
SMILESO=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCCC1Cc1ccccc1Cl
InChIInChI=1S/C26H28ClN3O2/c27-22-10-5-4-8-18(22)16-20-9-7-15-29(20)25(31)19-12-13-21-23(17-19)28-24-11-3-1-2-6-14-30(24)26(21)32/h4-5,8,10,12-13,17,20H,1-3,6-7,9,11,14-16H2
InChIKeyXFSWYGQBAMCYBF-UHFFFAOYSA-N
MW449.98 g/mol
LogP5.01
Rot. Bonds3

About 3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one

3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one (PubChem CID 60574820) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one.

Molecular Properties

Compound Name3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
PubChem CID60574820
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
SMILESO=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCCC1Cc1ccccc1Cl
InChIInChI=1S/C26H28ClN3O2/c27-22-10-5-4-8-18(22)16-20-9-7-15-29(20)25(31)19-12-13-21-23(17-19)28-24-11-3-1-2-6-14-30(24)26(21)32/h4-5,8,10,12-13,17,20H,1-3,6-7,9,11,14-16H2
InChIKeyXFSWYGQBAMCYBF-UHFFFAOYSA-N
XLogP5.01
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one with MolForge

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Related Compounds

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 20888942
(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid
CID 120514015
3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 55530016
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
5-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione
CID 60574866
3-(morpholine-4-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 40508071
3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 26661028
N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46443351
3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 8949267
N-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 6623210
3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 4858668
3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 38910261

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The IUPAC name of 3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one (CID 60574820) is 3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one.
What is the SMILES notation for 3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The canonical SMILES for 3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one is O=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCCC1Cc1ccccc1Cl.
What is the InChIKey of 3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The InChIKey is XFSWYGQBAMCYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c27-22-10-5-4-8-18(22)16-20-9-7-15-29(20)25(31)19-12-13-21-23(17-19)28-24-11-3-1-2-6-14-30(24)26(21)32/h4-5,8,10,12-13,17,20H,1-3,6-7,9,11,14-16H2.
What are the key properties of 3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one has a molecular weight of 449.98 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one is sourced from PubChem (CID 60574820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).