17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C24H20ClN5O — CID 3731620

IUPAC17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C4CCCC4)cnc32)cc1Cl
InChIInChI=1S/C24H20ClN5O/c1-14-10-11-16(12-17(14)25)30-22-20(24(31)29(13-26-22)15-6-2-3-7-15)21-23(30)28-19-9-5-4-8-18(19)27-21/h4-5,8-13,15H,2-3,6-7H2,1H3
InChIKeyGBJWIVBOMAGCGN-UHFFFAOYSA-N
MW429.91 g/mol
LogP5.36
Rot. Bonds2

About 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 3731620) has the molecular formula C24H20ClN5O and a molecular weight of 429.91 g/mol. Its IUPAC name is 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID3731620
Molecular FormulaC24H20ClN5O
Molecular Weight429.91 g/mol
Exact Mass429.14
IUPAC Name17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C4CCCC4)cnc32)cc1Cl
InChIInChI=1S/C24H20ClN5O/c1-14-10-11-16(12-17(14)25)30-22-20(24(31)29(13-26-22)15-6-2-3-7-15)21-23(30)28-19-9-5-4-8-18(19)27-21/h4-5,8-13,15H,2-3,6-7H2,1H3
InChIKeyGBJWIVBOMAGCGN-UHFFFAOYSA-N
XLogP5.36
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 3731620) is 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is Cc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C4CCCC4)cnc32)cc1Cl.
What is the InChIKey of 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is GBJWIVBOMAGCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O/c1-14-10-11-16(12-17(14)25)30-22-20(24(31)29(13-26-22)15-6-2-3-7-15)21-23(30)28-19-9-5-4-8-18(19)27-21/h4-5,8-13,15H,2-3,6-7H2,1H3.
What are the key properties of 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 429.91 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-chloro-4-methylphenyl)-13-cyclopentyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 3731620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).