17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol

C22H27NO3 — CID 142473832

IUPAC17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol
SMILESCOC1=CC=C2C3Cc4ccc(OC)c(O)c4C2(CCN3CC2CC2)C1
InChIInChI=1S/C22H27NO3/c1-25-16-6-7-17-18-11-15-5-8-19(26-2)21(24)20(15)22(17,12-16)9-10-23(18)13-14-3-4-14/h5-8,14,18,24H,3-4,9-13H2,1-2H3
InChIKeyPFDSSVHENGDPOA-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.54
Rot. Bonds4

About 17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol

17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol (PubChem CID 142473832) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol.

Molecular Properties

Compound Name17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol
PubChem CID142473832
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol
SMILESCOC1=CC=C2C3Cc4ccc(OC)c(O)c4C2(CCN3CC2CC2)C1
InChIInChI=1S/C22H27NO3/c1-25-16-6-7-17-18-11-15-5-8-19(26-2)21(24)20(15)22(17,12-16)9-10-23(18)13-14-3-4-14/h5-8,14,18,24H,3-4,9-13H2,1-2H3
InChIKeyPFDSSVHENGDPOA-UHFFFAOYSA-N
XLogP3.54
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol with MolForge

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Related Compounds

17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol
CID 142473821
2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol
CID 145025346
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-3-ol
CID 3737239
(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
(1S,9S,10R)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 139351497
(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
CID 177476733
(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
(1R,9R,10S)-18-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172795731
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,7aR,12bS)-7,9-dimethoxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;hydrochloride
CID 169431763
(1R,9S)-17-(cyclopropylmethyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(cyclopropylmethyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 158914068
6-methoxy-2-(6-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-isoquinolin-4a-yl)-3-methylphenol
CID 142473817
17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-12-one
CID 123671917

Frequently Asked Questions

What is the IUPAC name of 17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol?
The IUPAC name of 17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol (CID 142473832) is 17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol.
What is the SMILES notation for 17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol?
The canonical SMILES for 17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol is COC1=CC=C2C3Cc4ccc(OC)c(O)c4C2(CCN3CC2CC2)C1.
What is the InChIKey of 17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol?
The InChIKey is PFDSSVHENGDPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-25-16-6-7-17-18-11-15-5-8-19(26-2)21(24)20(15)22(17,12-16)9-10-23(18)13-14-3-4-14/h5-8,14,18,24H,3-4,9-13H2,1-2H3.
What are the key properties of 17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol?
17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol has a molecular weight of 353.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(cyclopropylmethyl)-4,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaen-3-ol is sourced from PubChem (CID 142473832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).