17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol

C21H25NO3 — CID 142473821

IUPAC17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol
SMILESCOC1=CC=C2C3Cc4ccc(O)c(O)c4C2(CCN3CC2CC2)C1
InChIInChI=1S/C21H25NO3/c1-25-15-5-6-16-17-10-14-4-7-18(23)20(24)19(14)21(16,11-15)8-9-22(17)12-13-2-3-13/h4-7,13,17,23-24H,2-3,8-12H2,1H3
InChIKeyNAISEPDMEUOXAD-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.24
Rot. Bonds3

About 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol

17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol (PubChem CID 142473821) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol.

Molecular Properties

Compound Name17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol
PubChem CID142473821
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol
SMILESCOC1=CC=C2C3Cc4ccc(O)c(O)c4C2(CCN3CC2CC2)C1
InChIInChI=1S/C21H25NO3/c1-25-15-5-6-16-17-10-14-4-7-18(23)20(24)19(14)21(16,11-15)8-9-22(17)12-13-2-3-13/h4-7,13,17,23-24H,2-3,8-12H2,1H3
InChIKeyNAISEPDMEUOXAD-UHFFFAOYSA-N
XLogP3.24
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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
17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-12-one
CID 123671917
2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol
CID 145025346
(1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456596
(1R,9R,10S,13R)-13-amino-17-(cyclopropylmethyl)-3-methoxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 70829888
(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
(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
methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate
CID 88529444
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,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
17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol
CID 144507559
(4S,7aR,12bR)-3-(cyclobutylmethyl)-7,9-dimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58111482

Frequently Asked Questions

What is the IUPAC name of 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol?
The IUPAC name of 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) is 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol.
What is the SMILES notation for 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol?
The canonical SMILES for 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol is COC1=CC=C2C3Cc4ccc(O)c(O)c4C2(CCN3CC2CC2)C1.
What is the InChIKey of 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol?
The InChIKey is NAISEPDMEUOXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-25-15-5-6-16-17-10-14-4-7-18(23)20(24)19(14)21(16,11-15)8-9-22(17)12-13-2-3-13/h4-7,13,17,23-24H,2-3,8-12H2,1H3.
What are the key properties of 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol?
17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol has a molecular weight of 339.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol is sourced from PubChem (CID 142473821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).