1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol

C23H33NO2 — CID 70517035

IUPAC1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol
SMILESCCCCC(O)C1=CC[C@]23CCN(C)[C@H](Cc4ccc(OC)cc42)[C@H]3C1
InChIInChI=1S/C23H33NO2/c1-4-5-6-22(25)17-9-10-23-11-12-24(2)21(20(23)13-17)14-16-7-8-18(26-3)15-19(16)23/h7-9,15,20-22,25H,4-6,10-14H2,1-3H3/t20-,21-,22?,23+/m1/s1
InChIKeyDJYWGBMTZMYDEB-RAILZRAYSA-N
MW355.52 g/mol
LogP4.08
Rot. Bonds5

About 1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol

1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol (PubChem CID 70517035) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol.

Molecular Properties

Compound Name1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol
PubChem CID70517035
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol
SMILESCCCCC(O)C1=CC[C@]23CCN(C)[C@H](Cc4ccc(OC)cc42)[C@H]3C1
InChIInChI=1S/C23H33NO2/c1-4-5-6-22(25)17-9-10-23-11-12-24(2)21(20(23)13-17)14-16-7-8-18(26-3)15-19(16)23/h7-9,15,20-22,25H,4-6,10-14H2,1-3H3/t20-,21-,22?,23+/m1/s1
InChIKeyDJYWGBMTZMYDEB-RAILZRAYSA-N
XLogP4.08
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol with MolForge

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Related Compounds

(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde
CID 13316688
(1R,9R,10S)-4-methoxy-12,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118583905
(1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene
CID 98522553
(1R,9R,10R,13S)-4-methoxy-13,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22212557
1-[(1S,9R,10S)-4-methoxy-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanone
CID 118583907
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1S,9R)-4-butoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 21458229
(9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 144978583
(9R,10R)-4-methoxy-17-methyl-12-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 163661563
(1'S,9'S,10'S)-4'-methoxy-17'-methylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]
CID 98103194

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol?
The IUPAC name of 1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol (CID 70517035) is 1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol.
What is the SMILES notation for 1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol?
The canonical SMILES for 1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol is CCCCC(O)C1=CC[C@]23CCN(C)[C@H](Cc4ccc(OC)cc42)[C@H]3C1.
What is the InChIKey of 1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol?
The InChIKey is DJYWGBMTZMYDEB-RAILZRAYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-4-5-6-22(25)17-9-10-23-11-12-24(2)21(20(23)13-17)14-16-7-8-18(26-3)15-19(16)23/h7-9,15,20-22,25H,4-6,10-14H2,1-3H3/t20-,21-,22?,23+/m1/s1.
What are the key properties of 1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol?
1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol has a molecular weight of 355.52 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-ol is sourced from PubChem (CID 70517035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).