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

C26H27N5O — CID 2035202

IUPAC13-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
SMILESCCCCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(C)c1
InChIInChI=1S/C26H27N5O/c1-5-7-14-30-21(6-2)29-24-22(26(30)32)23-25(28-20-11-9-8-10-19(20)27-23)31(24)18-13-12-16(3)17(4)15-18/h8-13,15H,5-7,14H2,1-4H3
InChIKeyGGDIBTRVCPPGJX-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.26
Rot. Bonds5

About 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

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 (PubChem CID 2035202) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID2035202
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name13-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
SMILESCCCCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(C)c1
InChIInChI=1S/C26H27N5O/c1-5-7-14-30-21(6-2)29-24-22(26(30)32)23-25(28-20-11-9-8-10-19(20)27-23)31(24)18-13-12-16(3)17(4)15-18/h8-13,15H,5-7,14H2,1-4H3
InChIKeyGGDIBTRVCPPGJX-UHFFFAOYSA-N
XLogP5.26
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

17-(3,4-dimethylphenyl)-13-hexyl-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 2015263
17-(3-chloro-4-methylphenyl)-13-(3-ethoxypropyl)-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 3412042
17-(3-fluorophenyl)-13-heptyl-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 2006449
13-hexyl-17-(3-iodophenyl)-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 2018176
17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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 2022546
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
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
17-(9-ethylcarbazol-3-yl)-13-(3-methoxypropyl)-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 2041314
17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]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 40589226
2-ethyl-3-pentylquinazolin-4-one
CID 529110
17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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 2004499
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(C)c1.
What is the InChIKey of 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?
The InChIKey is GGDIBTRVCPPGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-5-7-14-30-21(6-2)29-24-22(26(30)32)23-25(28-20-11-9-8-10-19(20)27-23)31(24)18-13-12-16(3)17(4)15-18/h8-13,15H,5-7,14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 425.54 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2035202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).