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

C27H29N5O — CID 4273560

IUPAC17-(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
SMILESCCC(C)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CCC(C)C)cnc32)cc1
InChIInChI=1S/C27H29N5O/c1-5-18(4)19-10-12-20(13-11-19)32-25-23(27(33)31(16-28-25)15-14-17(2)3)24-26(32)30-22-9-7-6-8-21(22)29-24/h6-13,16-18H,5,14-15H2,1-4H3
InChIKeyFMEODAKWBUZHNO-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.84
Rot. Bonds6

About 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

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 (PubChem CID 4273560) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-(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
PubChem CID4273560
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name17-(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
SMILESCCC(C)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CCC(C)C)cnc32)cc1
InChIInChI=1S/C27H29N5O/c1-5-18(4)19-10-12-20(13-11-19)32-25-23(27(33)31(16-28-25)15-14-17(2)3)24-26(32)30-22-9-7-6-8-21(22)29-24/h6-13,16-18H,5,14-15H2,1-4H3
InChIKeyFMEODAKWBUZHNO-UHFFFAOYSA-N
XLogP5.84
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CCC(C)C)cnc32)cc1.
What is the InChIKey of 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?
The InChIKey is FMEODAKWBUZHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-5-18(4)19-10-12-20(13-11-19)32-25-23(27(33)31(16-28-25)15-14-17(2)3)24-26(32)30-22-9-7-6-8-21(22)29-24/h6-13,16-18H,5,14-15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 439.56 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4273560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).