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

C24H23N5O3 — CID 2013054

IUPAC13-[(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
SMILESCC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H23N5O3/c1-5-14(2)28-13-25-22-20(24(28)30)21-23(27-17-9-7-6-8-16(17)26-21)29(22)15-10-11-18(31-3)19(12-15)32-4/h6-14H,5H2,1-4H3/t14-/m0/s1
InChIKeyWVZYNXZOFMVIBG-AWEZNQCLSA-N
MW429.48 g/mol
LogP4.27
Rot. Bonds5

About 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

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 (PubChem CID 2013054) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-[(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
PubChem CID2013054
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name13-[(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
SMILESCC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H23N5O3/c1-5-14(2)28-13-25-22-20(24(28)30)21-23(27-17-9-7-6-8-16(17)26-21)29(22)15-10-11-18(31-3)19(12-15)32-4/h6-14H,5H2,1-4H3/t14-/m0/s1
InChIKeyWVZYNXZOFMVIBG-AWEZNQCLSA-N
XLogP4.27
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is WVZYNXZOFMVIBG-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-5-14(2)28-13-25-22-20(24(28)30)21-23(27-17-9-7-6-8-16(17)26-21)29(22)15-10-11-18(31-3)19(12-15)32-4/h6-14H,5H2,1-4H3/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 429.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2013054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).