13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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

C29H24ClN5O3 — CID 4301858

IUPAC13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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(CCn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccccc4Cl)cnc32)cc1OC
InChIInChI=1S/C29H24ClN5O3/c1-37-23-12-11-18(15-24(23)38-2)13-14-35-27-25(26-28(35)33-22-10-6-5-9-21(22)32-26)29(36)34(17-31-27)16-19-7-3-4-8-20(19)30/h3-12,15,17H,13-14,16H2,1-2H3
InChIKeyFMOSJRGYEUUFAO-UHFFFAOYSA-N
MW526.00 g/mol
LogP5.26
Rot. Bonds7

About 13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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

13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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 4301858) has the molecular formula C29H24ClN5O3 and a molecular weight of 526.00 g/mol. Its IUPAC name is 13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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 Name13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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 CID4301858
Molecular FormulaC29H24ClN5O3
Molecular Weight526.00 g/mol
Exact Mass525.16
IUPAC Name13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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(CCn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccccc4Cl)cnc32)cc1OC
InChIInChI=1S/C29H24ClN5O3/c1-37-23-12-11-18(15-24(23)38-2)13-14-35-27-25(26-28(35)33-22-10-6-5-9-21(22)32-26)29(36)34(17-31-27)16-19-7-3-4-8-20(19)30/h3-12,15,17H,13-14,16H2,1-2H3
InChIKeyFMOSJRGYEUUFAO-UHFFFAOYSA-N
XLogP5.26
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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 13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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 13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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 4301858) is 13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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 13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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 13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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(CCn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccccc4Cl)cnc32)cc1OC.
What is the InChIKey of 13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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 FMOSJRGYEUUFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O3/c1-37-23-12-11-18(15-24(23)38-2)13-14-35-27-25(26-28(35)33-22-10-6-5-9-21(22)32-26)29(36)34(17-31-27)16-19-7-3-4-8-20(19)30/h3-12,15,17H,13-14,16H2,1-2H3.
What are the key properties of 13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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?
13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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 526.00 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)ethyl]-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 4301858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).