17-(4-butylphenyl)-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

C30H27N5O — CID 3601378

IUPAC17-(4-butylphenyl)-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
SMILESCCCCc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C(C)c4ccccc4)cnc32)cc1
InChIInChI=1S/C30H27N5O/c1-3-4-10-21-15-17-23(18-16-21)35-28-26(27-29(35)33-25-14-9-8-13-24(25)32-27)30(36)34(19-31-28)20(2)22-11-6-5-7-12-22/h5-9,11-20H,3-4,10H2,1-2H3
InChIKeyVPWXOOVXQXPJQF-UHFFFAOYSA-N
MW473.58 g/mol
LogP6.24
Rot. Bonds6

About 17-(4-butylphenyl)-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

17-(4-butylphenyl)-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 3601378) has the molecular formula C30H27N5O and a molecular weight of 473.58 g/mol. Its IUPAC name is 17-(4-butylphenyl)-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 Name17-(4-butylphenyl)-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 CID3601378
Molecular FormulaC30H27N5O
Molecular Weight473.58 g/mol
Exact Mass473.22
IUPAC Name17-(4-butylphenyl)-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
SMILESCCCCc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C(C)c4ccccc4)cnc32)cc1
InChIInChI=1S/C30H27N5O/c1-3-4-10-21-15-17-23(18-16-21)35-28-26(27-29(35)33-25-14-9-8-13-24(25)32-27)30(36)34(19-31-28)20(2)22-11-6-5-7-12-22/h5-9,11-20H,3-4,10H2,1-2H3
InChIKeyVPWXOOVXQXPJQF-UHFFFAOYSA-N
XLogP6.24
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 17-(4-butylphenyl)-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-butan-2-yl-17-(4-ethoxyphenyl)-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 3776406
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
13-[(2S)-butan-2-yl]-17-(3-chloro-4-methylphenyl)-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 2007376
13-hexyl-17-(4-phenylmethoxyphenyl)-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 2022114
17-(4-butan-2-ylphenyl)-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 4273560
13-butan-2-yl-17-(2-fluorophenyl)-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 4688727
13-[(2S)-butan-2-yl]-17-[4-chloro-3-(trifluoromethyl)phenyl]-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 40838350
17-(4-butylphenyl)-14-ethyl-13-(oxolan-2-ylmethyl)-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 22695799
13-(3-methoxypropyl)-17-phenyl-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 659425
13-heptyl-17-(3-methylphenyl)-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 2008339
13-[(2S)-butan-2-yl]-17-[(4-chlorophenyl)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 2006548
17-(4-methylphenyl)-13-prop-2-enyl-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 659460

Frequently Asked Questions

What is the IUPAC name of 17-(4-butylphenyl)-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 17-(4-butylphenyl)-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 3601378) is 17-(4-butylphenyl)-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 17-(4-butylphenyl)-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 17-(4-butylphenyl)-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 CCCCc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C(C)c4ccccc4)cnc32)cc1.
What is the InChIKey of 17-(4-butylphenyl)-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 VPWXOOVXQXPJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O/c1-3-4-10-21-15-17-23(18-16-21)35-28-26(27-29(35)33-25-14-9-8-13-24(25)32-27)30(36)34(19-31-28)20(2)22-11-6-5-7-12-22/h5-9,11-20H,3-4,10H2,1-2H3.
What are the key properties of 17-(4-butylphenyl)-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?
17-(4-butylphenyl)-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 473.58 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-butylphenyl)-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 3601378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).