17-(3-chloro-4-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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

C25H24ClN5O2 — CID 2009301

IUPAC17-(3-chloro-4-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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
SMILESCOc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CCC(C)C)c(C)nc32)cc1Cl
InChIInChI=1S/C25H24ClN5O2/c1-14(2)11-12-30-15(3)27-23-21(25(30)32)22-24(29-19-8-6-5-7-18(19)28-22)31(23)16-9-10-20(33-4)17(26)13-16/h5-10,13-14H,11-12H2,1-4H3
InChIKeyXKAUEKLPJQBIHN-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.30
Rot. Bonds5

About 17-(3-chloro-4-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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 2009301) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 17-(3-chloro-4-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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 CID2009301
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC Name17-(3-chloro-4-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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
SMILESCOc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CCC(C)C)c(C)nc32)cc1Cl
InChIInChI=1S/C25H24ClN5O2/c1-14(2)11-12-30-15(3)27-23-21(25(30)32)22-24(29-19-8-6-5-7-18(19)28-22)31(23)16-9-10-20(33-4)17(26)13-16/h5-10,13-14H,11-12H2,1-4H3
InChIKeyXKAUEKLPJQBIHN-UHFFFAOYSA-N
XLogP5.30
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 17-(3-chloro-4-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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 2009301) is 17-(3-chloro-4-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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 COc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CCC(C)C)c(C)nc32)cc1Cl.
What is the InChIKey of 17-(3-chloro-4-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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 XKAUEKLPJQBIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c1-14(2)11-12-30-15(3)27-23-21(25(30)32)22-24(29-19-8-6-5-7-18(19)28-22)31(23)16-9-10-20(33-4)17(26)13-16/h5-10,13-14H,11-12H2,1-4H3.
What are the key properties of 17-(3-chloro-4-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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 461.95 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-chloro-4-methoxyphenyl)-14-methyl-13-(3-methylbutyl)-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 2009301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).