4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid

C27H33NO4 — CID 134493542

IUPAC4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid
SMILESCOc1ccc2c(c1)[C@]1(CCOc3ccc(C(=O)O)cc3)CCN(CC3CC3)[C@H](C2)C1C
InChIInChI=1S/C27H33NO4/c1-18-25-15-21-7-10-23(31-2)16-24(21)27(18,11-13-28(25)17-19-3-4-19)12-14-32-22-8-5-20(6-9-22)26(29)30/h5-10,16,18-19,25H,3-4,11-15,17H2,1-2H3,(H,29,30)/t18?,25-,27+/m1/s1
InChIKeyZWFQFNHREWSCEN-QPBYVCLMSA-N
MW435.56 g/mol
LogP4.78
Rot. Bonds8

About 4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid

4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid (PubChem CID 134493542) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid
PubChem CID134493542
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid
SMILESCOc1ccc2c(c1)[C@]1(CCOc3ccc(C(=O)O)cc3)CCN(CC3CC3)[C@H](C2)C1C
InChIInChI=1S/C27H33NO4/c1-18-25-15-21-7-10-23(31-2)16-24(21)27(18,11-13-28(25)17-19-3-4-19)12-14-32-22-8-5-20(6-9-22)26(29)30/h5-10,16,18-19,25H,3-4,11-15,17H2,1-2H3,(H,29,30)/t18?,25-,27+/m1/s1
InChIKeyZWFQFNHREWSCEN-QPBYVCLMSA-N
XLogP4.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid (CID 134493542) is 4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid is COc1ccc2c(c1)[C@]1(CCOc3ccc(C(=O)O)cc3)CCN(CC3CC3)[C@H](C2)C1C.
What is the InChIKey of 4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid?
The InChIKey is ZWFQFNHREWSCEN-QPBYVCLMSA-N. The full InChI is InChI=1S/C27H33NO4/c1-18-25-15-21-7-10-23(31-2)16-24(21)27(18,11-13-28(25)17-19-3-4-19)12-14-32-22-8-5-20(6-9-22)26(29)30/h5-10,16,18-19,25H,3-4,11-15,17H2,1-2H3,(H,29,30)/t18?,25-,27+/m1/s1.
What are the key properties of 4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid?
4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid has a molecular weight of 435.56 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 134493542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).