(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid

C31H43NO3 — CID 70290067

IUPAC(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIInChI=1S/C18H25NO.C13H18O2/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h6-7,12,15,17H,3-5,8-11H2,1-2H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/t15-,17+,18+;/m1./s1
InChIKeyHAEAAGMKNRQTKC-URVXVIKDSA-N
MW477.69 g/mol
LogP6.46
Rot. Bonds5

About (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid

(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 70290067) has the molecular formula C31H43NO3 and a molecular weight of 477.69 g/mol. Its IUPAC name is (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID70290067
Molecular FormulaC31H43NO3
Molecular Weight477.69 g/mol
Exact Mass477.32
IUPAC Name(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIInChI=1S/C18H25NO.C13H18O2/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h6-7,12,15,17H,3-5,8-11H2,1-2H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/t15-,17+,18+;/m1./s1
InChIKeyHAEAAGMKNRQTKC-URVXVIKDSA-N
XLogP6.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 70290067) is (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)O)cc1.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.
What is the InChIKey of (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is HAEAAGMKNRQTKC-URVXVIKDSA-N. The full InChI is InChI=1S/C18H25NO.C13H18O2/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h6-7,12,15,17H,3-5,8-11H2,1-2H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/t15-,17+,18+;/m1./s1.
What are the key properties of (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid?
(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 477.69 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 70290067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).