(15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C22H21NO3 — CID 46945308

IUPAC(15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCO[C@H](C)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C22H21NO3/c1-12(26-3)22-15-10-6-4-8-13(15)17(14-9-5-7-11-16(14)22)18-19(22)21(25)23(2)20(18)24/h4-12,17-19H,1-3H3/t12-,17?,18-,19+,22?/m1/s1
InChIKeySIHMVSWXXCVEGF-KDSMKTEKSA-N
MW347.41 g/mol
LogP2.70
Rot. Bonds2

About (15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 46945308) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID46945308
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCO[C@H](C)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C22H21NO3/c1-12(26-3)22-15-10-6-4-8-13(15)17(14-9-5-7-11-16(14)22)18-19(22)21(25)23(2)20(18)24/h4-12,17-19H,1-3H3/t12-,17?,18-,19+,22?/m1/s1
InChIKeySIHMVSWXXCVEGF-KDSMKTEKSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

(15S,19S)-1-[(1R)-1,2-dimethoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102214335
(15S,19S)-1-[(1S)-1-methoxyethyl]-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102264587
N-[1-[(15S,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]ethyl]acetamide
CID 122208252
(15R,19R)-1,17-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7316799
(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 40553231
(15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17-methyl-18-prop-2-enyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
CID 46945498
(15S,19R)-1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1035185
(15S,19S)-1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1035184
17-methyl-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 134472171
(15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
CID 53469547
(15R,19R)-1-(dimethoxymethyl)-17-(3,4-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1101006
(15R,19S)-1-(dimethoxymethyl)-17-(2,3-dimethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1238070

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 46945308) is (15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CO[C@H](C)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(C)C(=O)[C@H]12.
What is the InChIKey of (15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is SIHMVSWXXCVEGF-KDSMKTEKSA-N. The full InChI is InChI=1S/C22H21NO3/c1-12(26-3)22-15-10-6-4-8-13(15)17(14-9-5-7-11-16(14)22)18-19(22)21(25)23(2)20(18)24/h4-12,17-19H,1-3H3/t12-,17?,18-,19+,22?/m1/s1.
What are the key properties of (15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 347.41 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 46945308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).