1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol

C21H27NO2 — CID 169082177

IUPAC1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol
SMILESCOC12C=C[C@]3(CC1C(C)O)[C@H]1Cc4ccccc4[C@@]3(CCN1)C2
InChIInChI=1S/C21H27NO2/c1-14(23)17-12-19-7-8-21(17,24-2)13-20(19)9-10-22-18(19)11-15-5-3-4-6-16(15)20/h3-8,14,17-18,22-23H,9-13H2,1-2H3/t14?,17?,18-,19+,20-,21?/m1/s1
InChIKeyHSPFPZSLYOWXAH-PUCAWAGLSA-N
MW325.45 g/mol
LogP2.57
Rot. Bonds2

About 1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol

1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol (PubChem CID 169082177) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol.

Molecular Properties

Compound Name1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol
PubChem CID169082177
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol
SMILESCOC12C=C[C@]3(CC1C(C)O)[C@H]1Cc4ccccc4[C@@]3(CCN1)C2
InChIInChI=1S/C21H27NO2/c1-14(23)17-12-19-7-8-21(17,24-2)13-20(19)9-10-22-18(19)11-15-5-3-4-6-16(15)20/h3-8,14,17-18,22-23H,9-13H2,1-2H3/t14?,17?,18-,19+,20-,21?/m1/s1
InChIKeyHSPFPZSLYOWXAH-PUCAWAGLSA-N
XLogP2.57
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol with MolForge

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Related Compounds

(1S,9R,10S,13S)-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-10-ol
CID 143689032
(1S,9R)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6-triene
CID 90259681
13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-1-ol
CID 58123800
ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
CID 54557495
(1S,9R)-4,10-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 67807846
(1R,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 15971096
(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 131964401
(1'R,9'S,10'S)-4'-methoxyspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-10'-ol
CID 138395411
2'-(2-methoxyethenyl)spiro[1,3-dioxole-2,4'-2,3-dihydro-1H-naphthalene]
CID 141392583
(1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 90011042
(1R,9R,11S)-4,10-dimethoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70568079
1-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 14760013

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol?
The IUPAC name of 1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol (CID 169082177) is 1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol.
What is the SMILES notation for 1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol?
The canonical SMILES for 1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol is COC12C=C[C@]3(CC1C(C)O)[C@H]1Cc4ccccc4[C@@]3(CCN1)C2.
What is the InChIKey of 1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol?
The InChIKey is HSPFPZSLYOWXAH-PUCAWAGLSA-N. The full InChI is InChI=1S/C21H27NO2/c1-14(23)17-12-19-7-8-21(17,24-2)13-20(19)9-10-22-18(19)11-15-5-3-4-6-16(15)20/h3-8,14,17-18,22-23H,9-13H2,1-2H3/t14?,17?,18-,19+,20-,21?/m1/s1.
What are the key properties of 1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol?
1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol has a molecular weight of 325.45 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,10S)-13-methoxy-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2,4,6,18-tetraen-12-yl]ethanol is sourced from PubChem (CID 169082177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).