1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione

C24H32N2O5 — CID 59099971

IUPAC1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1C2CCCC1[C@@H]1c3cc(OC)cc(OC)c3CCN1C2=O
InChIInChI=1S/C24H32N2O5/c1-6-24(2,3)21(27)23(29)26-17-8-7-9-18(26)22(28)25-11-10-15-16(20(17)25)12-14(30-4)13-19(15)31-5/h12-13,17-18,20H,6-11H2,1-5H3/t17?,18?,20-/m0/s1
InChIKeyBHJPEDNLGWHLEY-QLOJAFMTSA-N
MW428.53 g/mol
LogP2.90
Rot. Bonds5

About 1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione

1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione (PubChem CID 59099971) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione.

Molecular Properties

Compound Name1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione
PubChem CID59099971
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1C2CCCC1[C@@H]1c3cc(OC)cc(OC)c3CCN1C2=O
InChIInChI=1S/C24H32N2O5/c1-6-24(2,3)21(27)23(29)26-17-8-7-9-18(26)22(28)25-11-10-15-16(20(17)25)12-14(30-4)13-19(15)31-5/h12-13,17-18,20H,6-11H2,1-5H3/t17?,18?,20-/m0/s1
InChIKeyBHJPEDNLGWHLEY-QLOJAFMTSA-N
XLogP2.90
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione with MolForge

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Related Compounds

1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 24860365
1-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
CID 11612932
1-(13-oxo-12,18-diazatetracyclo[12.3.1.02,12.03,8]octadeca-3,5,7-trien-18-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 21363715
N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide
CID 10179188
1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione
CID 11669966
1-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-2-[(1S,2R)-1-hydroxy-2-methylcyclohexyl]ethane-1,2-dione
CID 71663319
1-[(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,10-diazabicyclo[4.3.1]decan-10-yl]-3,3-dimethylpentane-1,2-dione
CID 71663140
1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate
CID 161217461
17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one
CID 142184743
1-(3-cyclohexyl-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl)-3,3-dimethylpentane-1,2-dione
CID 21363566
5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one
CID 142184570
1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid
CID 150796439

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione?
The IUPAC name of 1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione (CID 59099971) is 1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione.
What is the SMILES notation for 1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione?
The canonical SMILES for 1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1C2CCCC1[C@@H]1c3cc(OC)cc(OC)c3CCN1C2=O.
What is the InChIKey of 1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione?
The InChIKey is BHJPEDNLGWHLEY-QLOJAFMTSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-6-24(2,3)21(27)23(29)26-17-8-7-9-18(26)22(28)25-11-10-15-16(20(17)25)12-14(30-4)13-19(15)31-5/h12-13,17-18,20H,6-11H2,1-5H3/t17?,18?,20-/m0/s1.
What are the key properties of 1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione?
1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione has a molecular weight of 428.53 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione is sourced from PubChem (CID 59099971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).