14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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 3827191

IUPAC14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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
SMILESCCc1nc2c(c(=O)n1C(C)c1ccccc1)c1nc3ccccc3nc1n2-c1cccc(OC)c1
InChIInChI=1S/C29H25N5O2/c1-4-24-32-27-25(29(35)33(24)18(2)19-11-6-5-7-12-19)26-28(31-23-16-9-8-15-22(23)30-26)34(27)20-13-10-14-21(17-20)36-3/h5-18H,4H2,1-3H3
InChIKeyQZCGAFDJFDOTSA-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.46
Rot. Bonds5

About 14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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

14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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 3827191) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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 Name14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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 CID3827191
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Name14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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
SMILESCCc1nc2c(c(=O)n1C(C)c1ccccc1)c1nc3ccccc3nc1n2-c1cccc(OC)c1
InChIInChI=1S/C29H25N5O2/c1-4-24-32-27-25(29(35)33(24)18(2)19-11-6-5-7-12-19)26-28(31-23-16-9-8-15-22(23)30-26)34(27)20-13-10-14-21(17-20)36-3/h5-18H,4H2,1-3H3
InChIKeyQZCGAFDJFDOTSA-UHFFFAOYSA-N
XLogP5.46
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-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 3253421
17-(3-bromophenyl)-13-butan-2-yl-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 3664259
propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate
CID 40589219
2-ethylsulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 714917
13-butan-2-yl-17-(3,5-dimethylphenyl)-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 3820302
methyl 4-(13-butan-2-yl-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl)benzoate
CID 3848810
13-butyl-17-(3,4-dimethylphenyl)-14-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 2035202
13-[(2S)-butan-2-yl]-17-(4-ethoxyphenyl)-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 2022147
2-methylbutyl 2-amino-1-(3-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3793532
13-[(2S)-butan-2-yl]-17-(3,4-dimethoxyphenyl)-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 2013054
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2392047
14-methyl-17-phenyl-13-propyl-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 3292482

Frequently Asked Questions

What is the IUPAC name of 14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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 14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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 3827191) is 14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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 14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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 14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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 CCc1nc2c(c(=O)n1C(C)c1ccccc1)c1nc3ccccc3nc1n2-c1cccc(OC)c1.
What is the InChIKey of 14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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 QZCGAFDJFDOTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-4-24-32-27-25(29(35)33(24)18(2)19-11-6-5-7-12-19)26-28(31-23-16-9-8-15-22(23)30-26)34(27)20-13-10-14-21(17-20)36-3/h5-18H,4H2,1-3H3.
What are the key properties of 14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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?
14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethyl-17-(3-methoxyphenyl)-13-(1-phenylethyl)-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 3827191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).