17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol

C22H29NO2 — CID 123163241

IUPAC17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol
SMILESCOc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1C1CC(O)(C1)C3
InChIInChI=1S/C22H29NO2/c1-25-17-5-4-15-8-19-20-16-10-21(24,11-16)13-22(20,18(15)9-17)6-7-23(19)12-14-2-3-14/h4-5,9,14,16,19-20,24H,2-3,6-8,10-13H2,1H3
InChIKeyXIWQBULCDZNEAN-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.13
Rot. Bonds3

About 17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol

17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol (PubChem CID 123163241) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol.

Molecular Properties

Compound Name17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol
PubChem CID123163241
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol
SMILESCOc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1C1CC(O)(C1)C3
InChIInChI=1S/C22H29NO2/c1-25-17-5-4-15-8-19-20-16-10-21(24,11-16)13-22(20,18(15)9-17)6-7-23(19)12-14-2-3-14/h4-5,9,14,16,19-20,24H,2-3,6-8,10-13H2,1H3
InChIKeyXIWQBULCDZNEAN-UHFFFAOYSA-N
XLogP3.13
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,9R,11S)-17-(cyclopropylmethyl)-11-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 46877943
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
(1S,4R,9R,10R,11R)-21-(cyclopropylmethyl)-16-methoxy-21-azahexacyclo[9.7.3.25,8.01,10.04,9.013,18]tricosa-13(18),14,16-trien-3-one
CID 90255379
(1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 46877964
17-(cyclobutylmethyl)-4-methoxy-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15573142
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698149
(9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 126581700
methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate
CID 90224457
(1R,9R,13S)-10-(cyclopropylmethyl)-4-methoxy-N,1-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 90122726
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698124
(1S,9S)-N-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine
CID 126497295
(1R,9R)-N-benzyl-17-(cyclopropylmethyl)-4-methoxy-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine
CID 126497235

Frequently Asked Questions

What is the IUPAC name of 17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol?
The IUPAC name of 17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol (CID 123163241) is 17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol.
What is the SMILES notation for 17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol?
The canonical SMILES for 17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol is COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1C1CC(O)(C1)C3.
What is the InChIKey of 17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol?
The InChIKey is XIWQBULCDZNEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-25-17-5-4-15-8-19-20-16-10-21(24,11-16)13-22(20,18(15)9-17)6-7-23(19)12-14-2-3-14/h4-5,9,14,16,19-20,24H,2-3,6-8,10-13H2,1H3.
What are the key properties of 17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol?
17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol has a molecular weight of 339.48 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol is sourced from PubChem (CID 123163241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).