11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C20H22ClN5O — CID 118956305

IUPAC11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESO=c1c2cnn(C3CCCC3)c2nc2n1CCN(Cc1ccccc1Cl)C2
InChIInChI=1S/C20H22ClN5O/c21-17-8-4-1-5-14(17)12-24-9-10-25-18(13-24)23-19-16(20(25)27)11-22-26(19)15-6-2-3-7-15/h1,4-5,8,11,15H,2-3,6-7,9-10,12-13H2
InChIKeyRDYKJKVENNTDFN-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.38
Rot. Bonds3

About 11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 118956305) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID118956305
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESO=c1c2cnn(C3CCCC3)c2nc2n1CCN(Cc1ccccc1Cl)C2
InChIInChI=1S/C20H22ClN5O/c21-17-8-4-1-5-14(17)12-24-9-10-25-18(13-24)23-19-16(20(25)27)11-22-26(19)15-6-2-3-7-15/h1,4-5,8,11,15H,2-3,6-7,9-10,12-13H2
InChIKeyRDYKJKVENNTDFN-UHFFFAOYSA-N
XLogP3.38
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one with MolForge

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Related Compounds

6-Benzyl-1-cyclopentyl-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CID 135566500
6-{[(1r)-1-(4-Chlorophenyl)ethyl]amino}-1-Cyclopentyl-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One
CID 136969934
6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-cyclopentyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135567004
5-benzyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 156013087
1-Tert-butyl-5-[(3-chlorophenyl)methyl]-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 16193594
6-[[(1S)-1-(4-Chlorophenyl)ethyl]amino]-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135567003
2-(1-tert-butyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 3243223
1-Tert-butyl-5-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-pyrazolo[3,4-d]pyrimidinone
CID 44142107
5-(4-chlorophenyl)-1-cycloheptyl-6-methyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44442426
1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 156010542
5-benzyl-1-tert-butyl-6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrazolo[5,4-d]pyrimidin-4-one
CID 156010622
6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-cyclopentyl-5-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 156010956

Frequently Asked Questions

What is the IUPAC name of 11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 118956305) is 11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is O=c1c2cnn(C3CCCC3)c2nc2n1CCN(Cc1ccccc1Cl)C2.
What is the InChIKey of 11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is RDYKJKVENNTDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c21-17-8-4-1-5-14(17)12-24-9-10-25-18(13-24)23-19-16(20(25)27)11-22-26(19)15-6-2-3-7-15/h1,4-5,8,11,15H,2-3,6-7,9-10,12-13H2.
What are the key properties of 11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 383.88 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 118956305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).