(1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide

C18H22N2O3 — CID 130291521

IUPAC(1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
SMILESCN1CC[C@]23C[C@@H](O)C=C[C@H]2[C@H]1Cc1ccc(C(N)=O)c(O)c13
InChIInChI=1S/C18H22N2O3/c1-20-7-6-18-9-11(21)3-5-13(18)14(20)8-10-2-4-12(17(19)23)16(22)15(10)18/h2-5,11,13-14,21-22H,6-9H2,1H3,(H2,19,23)/t11-,13-,14+,18-/m0/s1
InChIKeyNQYSVDDQYURXSU-NASWQRNTSA-N
MW314.39 g/mol
LogP0.93
Rot. Bonds1

About (1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide

(1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide (PubChem CID 130291521) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is (1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
PubChem CID130291521
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name(1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
SMILESCN1CC[C@]23C[C@@H](O)C=C[C@H]2[C@H]1Cc1ccc(C(N)=O)c(O)c13
InChIInChI=1S/C18H22N2O3/c1-20-7-6-18-9-11(21)3-5-13(18)14(20)8-10-2-4-12(17(19)23)16(22)15(10)18/h2-5,11,13-14,21-22H,6-9H2,1H3,(H2,19,23)/t11-,13-,14+,18-/m0/s1
InChIKeyNQYSVDDQYURXSU-NASWQRNTSA-N
XLogP0.93
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide with MolForge

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Related Compounds

(1S,9R,13R)-3,13-dihydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 121296940
(1S,9R,10R)-3,13-dihydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 154429033
3-hydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 58646533
(1S,9R,13R)-3,13-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 143765078
(1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 118895127
3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 123313329
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(7S)-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 147981626
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol
CID 90421820
(1R,9R,10R)-13-amino-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 21456199

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?
The IUPAC name of (1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide (CID 130291521) is (1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide.
What is the SMILES notation for (1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?
The canonical SMILES for (1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide is CN1CC[C@]23C[C@@H](O)C=C[C@H]2[C@H]1Cc1ccc(C(N)=O)c(O)c13.
What is the InChIKey of (1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?
The InChIKey is NQYSVDDQYURXSU-NASWQRNTSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-20-7-6-18-9-11(21)3-5-13(18)14(20)8-10-2-4-12(17(19)23)16(22)15(10)18/h2-5,11,13-14,21-22H,6-9H2,1H3,(H2,19,23)/t11-,13-,14+,18-/m0/s1.
What are the key properties of (1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide?
(1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 0.93, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide is sourced from PubChem (CID 130291521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).