17-(3-chloro-4-methoxyphenyl)-13-[(4-chlorophenyl)methyl]-14-methyl-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

C27H19Cl2N5O2 — CID 3749641

IUPAC17-(3-chloro-4-methoxyphenyl)-13-[(4-chlorophenyl)methyl]-14-methyl-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(Cc4ccc(Cl)cc4)c(C)nc32)cc1Cl
InChIInChI=1S/C27H19Cl2N5O2/c1-15-30-25-23(27(35)33(15)14-16-7-9-17(28)10-8-16)24-26(32-21-6-4-3-5-20(21)31-24)34(25)18-11-12-22(36-2)19(29)13-18/h3-13H,14H2,1-2H3
InChIKeyVJTMNUACVUIOAW-UHFFFAOYSA-N
MW516.39 g/mol
LogP5.96
Rot. Bonds4

About 17-(3-chloro-4-methoxyphenyl)-13-[(4-chlorophenyl)methyl]-14-methyl-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)-13-[(4-chlorophenyl)methyl]-14-methyl-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 3749641) has the molecular formula C27H19Cl2N5O2 and a molecular weight of 516.39 g/mol. Its IUPAC name is 17-(3-chloro-4-methoxyphenyl)-13-[(4-chlorophenyl)methyl]-14-methyl-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)-13-[(4-chlorophenyl)methyl]-14-methyl-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 CID3749641
Molecular FormulaC27H19Cl2N5O2
Molecular Weight516.39 g/mol
Exact Mass515.09
IUPAC Name17-(3-chloro-4-methoxyphenyl)-13-[(4-chlorophenyl)methyl]-14-methyl-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(Cc4ccc(Cl)cc4)c(C)nc32)cc1Cl
InChIInChI=1S/C27H19Cl2N5O2/c1-15-30-25-23(27(35)33(15)14-16-7-9-17(28)10-8-16)24-26(32-21-6-4-3-5-20(21)31-24)34(25)18-11-12-22(36-2)19(29)13-18/h3-13H,14H2,1-2H3
InChIKeyVJTMNUACVUIOAW-UHFFFAOYSA-N
XLogP5.96
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 17-(3-chloro-4-methoxyphenyl)-13-[(4-chlorophenyl)methyl]-14-methyl-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)-13-[(4-chlorophenyl)methyl]-14-methyl-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)-13-[(4-chlorophenyl)methyl]-14-methyl-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 3749641) is 17-(3-chloro-4-methoxyphenyl)-13-[(4-chlorophenyl)methyl]-14-methyl-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)-13-[(4-chlorophenyl)methyl]-14-methyl-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)-13-[(4-chlorophenyl)methyl]-14-methyl-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(Cc4ccc(Cl)cc4)c(C)nc32)cc1Cl.
What is the InChIKey of 17-(3-chloro-4-methoxyphenyl)-13-[(4-chlorophenyl)methyl]-14-methyl-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 VJTMNUACVUIOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N5O2/c1-15-30-25-23(27(35)33(15)14-16-7-9-17(28)10-8-16)24-26(32-21-6-4-3-5-20(21)31-24)34(25)18-11-12-22(36-2)19(29)13-18/h3-13H,14H2,1-2H3.
What are the key properties of 17-(3-chloro-4-methoxyphenyl)-13-[(4-chlorophenyl)methyl]-14-methyl-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)-13-[(4-chlorophenyl)methyl]-14-methyl-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 516.39 g/mol, XLogP of 5.96, 4 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)-13-[(4-chlorophenyl)methyl]-14-methyl-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 3749641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).