13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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

C24H23N5O2 — CID 2006518

IUPAC13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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
SMILESCC[C@@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1OC
InChIInChI=1S/C24H23N5O2/c1-4-15(2)29-14-25-22-20(24(29)30)21-23(27-18-11-7-6-10-17(18)26-21)28(22)13-16-9-5-8-12-19(16)31-3/h5-12,14-15H,4,13H2,1-3H3/t15-/m1/s1
InChIKeyAKHQSQBHCZIWSU-OAHLLOKOSA-N
MW413.48 g/mol
LogP4.32
Rot. Bonds5

About 13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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

13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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 (PubChem CID 2006518) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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.

Molecular Properties

Compound Name13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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
PubChem CID2006518
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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
SMILESCC[C@@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1OC
InChIInChI=1S/C24H23N5O2/c1-4-15(2)29-14-25-22-20(24(29)30)21-23(27-18-11-7-6-10-17(18)26-21)28(22)13-16-9-5-8-12-19(16)31-3/h5-12,14-15H,4,13H2,1-3H3/t15-/m1/s1
InChIKeyAKHQSQBHCZIWSU-OAHLLOKOSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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 with MolForge

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Related Compounds

13-[(2S)-butan-2-yl]-17-[(2-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 2008743
13-[(2R)-butan-2-yl]-17-[(4-fluorophenyl)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 7524549
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
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-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-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-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-[(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
13-[(2-chlorophenyl)methyl]-17-[2-(3,4-dimethoxyphenyl)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 4301858
2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2003032
17-[(2R)-butan-2-yl]-13-hexyl-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 2028321
17-[(4-fluorophenyl)methyl]-13-hexyl-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 2029111

Frequently Asked Questions

What is the IUPAC name of 13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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?
The IUPAC name of 13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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 2006518) is 13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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.
What is the SMILES notation for 13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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?
The canonical SMILES for 13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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 is CC[C@@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1OC.
What is the InChIKey of 13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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?
The InChIKey is AKHQSQBHCZIWSU-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-4-15(2)29-14-25-22-20(24(29)30)21-23(27-18-11-7-6-10-17(18)26-21)28(22)13-16-9-5-8-12-19(16)31-3/h5-12,14-15H,4,13H2,1-3H3/t15-/m1/s1.
What are the key properties of 13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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?
13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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 has a molecular weight of 413.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2R)-butan-2-yl]-17-[(2-methoxyphenyl)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 is sourced from PubChem (CID 2006518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).