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

C24H23N5O2 — CID 3776406

IUPAC13-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
SMILESCCOc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C(C)CC)cnc32)cc1
InChIInChI=1S/C24H23N5O2/c1-4-15(3)28-14-25-22-20(24(28)30)21-23(27-19-9-7-6-8-18(19)26-21)29(22)16-10-12-17(13-11-16)31-5-2/h6-15H,4-5H2,1-3H3
InChIKeyNILKIPKPBUSADO-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.65
Rot. Bonds5

About 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

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 (PubChem CID 3776406) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID3776406
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name13-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
SMILESCCOc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C(C)CC)cnc32)cc1
InChIInChI=1S/C24H23N5O2/c1-4-15(3)28-14-25-22-20(24(28)30)21-23(27-19-9-7-6-8-18(19)26-21)29(22)16-10-12-17(13-11-16)31-5-2/h6-15H,4-5H2,1-3H3
InChIKeyNILKIPKPBUSADO-UHFFFAOYSA-N
XLogP4.65
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C(C)CC)cnc32)cc1.
What is the InChIKey of 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?
The InChIKey is NILKIPKPBUSADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-4-15(3)28-14-25-22-20(24(28)30)21-23(27-19-9-7-6-8-18(19)26-21)29(22)16-10-12-17(13-11-16)31-5-2/h6-15H,4-5H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 413.48 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3776406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).