(2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H33NO4 — CID 67126097

IUPAC(2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2ccccc2c(-c2ccc3c4c2N(C)CCC4CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H33NO4/c1-17-16-19-8-6-7-9-20(19)25(23(17)27(28(31)32)34-29(2,3)4)21-10-11-22-24-18(13-15-33-22)12-14-30(5)26(21)24/h6-11,16,18,27H,12-15H2,1-5H3,(H,31,32)/t18?,27-/m0/s1
InChIKeyMEMZEUGPKWESBV-UEEDVJNSSA-N
MW459.59 g/mol
LogP6.46
Rot. Bonds4

About (2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 67126097) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID67126097
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name(2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2ccccc2c(-c2ccc3c4c2N(C)CCC4CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H33NO4/c1-17-16-19-8-6-7-9-20(19)25(23(17)27(28(31)32)34-29(2,3)4)21-10-11-22-24-18(13-15-33-22)12-14-30(5)26(21)24/h6-11,16,18,27H,12-15H2,1-5H3,(H,31,32)/t18?,27-/m0/s1
InChIKeyMEMZEUGPKWESBV-UEEDVJNSSA-N
XLogP6.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 67126097) is (2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2ccccc2c(-c2ccc3c4c2N(C)CCC4CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MEMZEUGPKWESBV-UEEDVJNSSA-N. The full InChI is InChI=1S/C29H33NO4/c1-17-16-19-8-6-7-9-20(19)25(23(17)27(28(31)32)34-29(2,3)4)21-10-11-22-24-18(13-15-33-22)12-14-30(5)26(21)24/h6-11,16,18,27H,12-15H2,1-5H3,(H,31,32)/t18?,27-/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 459.59 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-1-(8-methyl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 67126097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).