17-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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

C29H25N5O2 — CID 4252721

IUPAC17-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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(CCn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccc(C)cc4)cnc32)cc1
InChIInChI=1S/C29H25N5O2/c1-19-7-9-21(10-8-19)17-33-18-30-27-25(29(33)35)26-28(32-24-6-4-3-5-23(24)31-26)34(27)16-15-20-11-13-22(36-2)14-12-20/h3-14,18H,15-17H2,1-2H3
InChIKeyVKSRDTJRSHXIAK-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.90
Rot. Bonds6

About 17-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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 4252721) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 17-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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 CID4252721
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Name17-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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(CCn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccc(C)cc4)cnc32)cc1
InChIInChI=1S/C29H25N5O2/c1-19-7-9-21(10-8-19)17-33-18-30-27-25(29(33)35)26-28(32-24-6-4-3-5-23(24)31-26)34(27)16-15-20-11-13-22(36-2)14-12-20/h3-14,18H,15-17H2,1-2H3
InChIKeyVKSRDTJRSHXIAK-UHFFFAOYSA-N
XLogP4.90
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 17-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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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Related Compounds

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
17-[(E)-benzylideneamino]-13-[2-(4-methoxyphenyl)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 6890029
17-[(4-chlorophenyl)methyl]-13-(3-ethoxypropyl)-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 2032282
17-[(4-fluorophenyl)methyl]-13-hexyl-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 2029111
13-(3-ethoxypropyl)-17-(3-methoxypropyl)-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 2029265
2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2043385
3-[2-(4-methoxyphenyl)ethyl]-2-(4-phenylphenyl)quinazolin-4-one
CID 17035993
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylpyrido[2,3-d]pyrimidine-4,7-dione
CID 59823049
3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 852117
5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523926
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Frequently Asked Questions

What is the IUPAC name of 17-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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 4252721) is 17-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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(CCn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccc(C)cc4)cnc32)cc1.
What is the InChIKey of 17-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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 VKSRDTJRSHXIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-19-7-9-21(10-8-19)17-33-18-30-27-25(29(33)35)26-28(32-24-6-4-3-5-23(24)31-26)34(27)16-15-20-11-13-22(36-2)14-12-20/h3-14,18H,15-17H2,1-2H3.
What are the key properties of 17-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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 475.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-(4-methoxyphenyl)ethyl]-13-[(4-methylphenyl)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 4252721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).