(1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol

C21H29NO2 — CID 22796873

IUPAC(1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
SMILESC=C(C)CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC)c(O)c13
InChIInChI=1S/C21H29NO2/c1-14(2)13-22-11-10-21-9-5-4-6-16(21)17(22)12-15-7-8-18(24-3)20(23)19(15)21/h7-8,16-17,23H,1,4-6,9-13H2,2-3H3/t16-,17+,21+/m0/s1
InChIKeyQNFVEHHSDQPZRR-CSODHUTKSA-N
MW327.47 g/mol
LogP4.04
Rot. Bonds3

About (1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol

(1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol (PubChem CID 22796873) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol.

Molecular Properties

Compound Name(1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
PubChem CID22796873
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
SMILESC=C(C)CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC)c(O)c13
InChIInChI=1S/C21H29NO2/c1-14(2)13-22-11-10-21-9-5-4-6-16(21)17(22)12-15-7-8-18(24-3)20(23)19(15)21/h7-8,16-17,23H,1,4-6,9-13H2,2-3H3/t16-,17+,21+/m0/s1
InChIKeyQNFVEHHSDQPZRR-CSODHUTKSA-N
XLogP4.04
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-trien-3-ol
CID 5492872
(1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 10691388
1-(4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl)propan-2-one
CID 71439144
(1S,9S,10S,13R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol
CID 98474905
(1S,9R,10R,12S)-17-(cyclobutylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737784
(1S,9R,10R,12S)-17-(cyclopropylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737781
(1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol
CID 50924237
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4-diol;hydrochloride
CID 6916339
(1R,9S,10S)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 5456918
2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-(4-methoxyphenyl)ethanone
CID 5486120
(1R,9S,10R)-17-[2-(3,4,5-trimethoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 3047863
2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-(4-methoxyphenyl)ethanone;hydrochloride
CID 5486119

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?
The IUPAC name of (1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol (CID 22796873) is (1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol.
What is the SMILES notation for (1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?
The canonical SMILES for (1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol is C=C(C)CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC)c(O)c13.
What is the InChIKey of (1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?
The InChIKey is QNFVEHHSDQPZRR-CSODHUTKSA-N. The full InChI is InChI=1S/C21H29NO2/c1-14(2)13-22-11-10-21-9-5-4-6-16(21)17(22)12-15-7-8-18(24-3)20(23)19(15)21/h7-8,16-17,23H,1,4-6,9-13H2,2-3H3/t16-,17+,21+/m0/s1.
What are the key properties of (1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?
(1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol has a molecular weight of 327.47 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol is sourced from PubChem (CID 22796873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).