2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid

C29H36N2O4 — CID 129457117

IUPAC2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid
SMILESCC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2Cc1ccccc1OCC(=O)O
InChIInChI=1S/C29H36N2O4/c1-20(32)31-23(16-21-10-4-3-5-11-21)24-17-29(2)26(14-8-9-15-27(29)31)30(24)18-22-12-6-7-13-25(22)35-19-28(33)34/h3-7,10-13,23-24,26-27H,8-9,14-19H2,1-2H3,(H,33,34)/t23-,24+,26+,27-,29+/m1/s1
InChIKeyOFFQMKGHNFOBTE-FBMGDHKISA-N
MW476.62 g/mol
LogP4.52
Rot. Bonds7

About 2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid

2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid (PubChem CID 129457117) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid
PubChem CID129457117
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid
SMILESCC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2Cc1ccccc1OCC(=O)O
InChIInChI=1S/C29H36N2O4/c1-20(32)31-23(16-21-10-4-3-5-11-21)24-17-29(2)26(14-8-9-15-27(29)31)30(24)18-22-12-6-7-13-25(22)35-19-28(33)34/h3-7,10-13,23-24,26-27H,8-9,14-19H2,1-2H3,(H,33,34)/t23-,24+,26+,27-,29+/m1/s1
InChIKeyOFFQMKGHNFOBTE-FBMGDHKISA-N
XLogP4.52
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid (CID 129457117) is 2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid is CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2Cc1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid?
The InChIKey is OFFQMKGHNFOBTE-FBMGDHKISA-N. The full InChI is InChI=1S/C29H36N2O4/c1-20(32)31-23(16-21-10-4-3-5-11-21)24-17-29(2)26(14-8-9-15-27(29)31)30(24)18-22-12-6-7-13-25(22)35-19-28(33)34/h3-7,10-13,23-24,26-27H,8-9,14-19H2,1-2H3,(H,33,34)/t23-,24+,26+,27-,29+/m1/s1.
What are the key properties of 2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid?
2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid has a molecular weight of 476.62 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 129457117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).