(9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one

C21H17NO4 — CID 169492711

IUPAC(9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one
SMILESCOc1cccc2c1[C@](O)(OC)n1c-2c2c3c(cc(C)cc31)C=CC2=O
InChIInChI=1S/C21H17NO4/c1-11-9-12-7-8-15(23)18-17(12)14(10-11)22-20(18)13-5-4-6-16(25-2)19(13)21(22,24)26-3/h4-10,24H,1-3H3/t21-/m0/s1
InChIKeyMXYQVPQMJGTVFT-NRFANRHFSA-N
MW347.37 g/mol
LogP3.45
Rot. Bonds2

About (9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one

(9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one (PubChem CID 169492711) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is (9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one.

Molecular Properties

Compound Name(9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one
PubChem CID169492711
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name(9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one
SMILESCOc1cccc2c1[C@](O)(OC)n1c-2c2c3c(cc(C)cc31)C=CC2=O
InChIInChI=1S/C21H17NO4/c1-11-9-12-7-8-15(23)18-17(12)14(10-11)22-20(18)13-5-4-6-16(25-2)19(13)21(22,24)26-3/h4-10,24H,1-3H3/t21-/m0/s1
InChIKeyMXYQVPQMJGTVFT-NRFANRHFSA-N
XLogP3.45
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one with MolForge

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Related Compounds

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CID 67595885
ethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate
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5-methoxy-6-methylinden-1-one
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ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
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CID 134962885

Frequently Asked Questions

What is the IUPAC name of (9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one?
The IUPAC name of (9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one (CID 169492711) is (9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one.
What is the SMILES notation for (9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one?
The canonical SMILES for (9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one is COc1cccc2c1[C@](O)(OC)n1c-2c2c3c(cc(C)cc31)C=CC2=O.
What is the InChIKey of (9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one?
The InChIKey is MXYQVPQMJGTVFT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17NO4/c1-11-9-12-7-8-15(23)18-17(12)14(10-11)22-20(18)13-5-4-6-16(25-2)19(13)21(22,24)26-3/h4-10,24H,1-3H3/t21-/m0/s1.
What are the key properties of (9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one?
(9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one has a molecular weight of 347.37 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one is sourced from PubChem (CID 169492711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).