2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid

C28H34N2O4 — CID 129457455

IUPAC2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid
SMILESCC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2Cc1ccccc1OCC(=O)O
InChIInChI=1S/C28H34N2O4/c1-19(31)30-22(15-20-9-4-3-5-10-20)23-16-28(2)25(13-8-14-26(28)30)29(23)17-21-11-6-7-12-24(21)34-18-27(32)33/h3-7,9-12,22-23,25-26H,8,13-18H2,1-2H3,(H,32,33)/t22-,23+,25+,26-,28+/m1/s1
InChIKeyPOUMMJMOTBFWPN-MHLZDKADSA-N
MW462.59 g/mol
LogP4.13
Rot. Bonds7

About 2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid

2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid (PubChem CID 129457455) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid
PubChem CID129457455
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid
SMILESCC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2Cc1ccccc1OCC(=O)O
InChIInChI=1S/C28H34N2O4/c1-19(31)30-22(15-20-9-4-3-5-10-20)23-16-28(2)25(13-8-14-26(28)30)29(23)17-21-11-6-7-12-24(21)34-18-27(32)33/h3-7,9-12,22-23,25-26H,8,13-18H2,1-2H3,(H,32,33)/t22-,23+,25+,26-,28+/m1/s1
InChIKeyPOUMMJMOTBFWPN-MHLZDKADSA-N
XLogP4.13
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid (CID 129457455) is 2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid is CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2Cc1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid?
The InChIKey is POUMMJMOTBFWPN-MHLZDKADSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-19(31)30-22(15-20-9-4-3-5-10-20)23-16-28(2)25(13-8-14-26(28)30)29(23)17-21-11-6-7-12-24(21)34-18-27(32)33/h3-7,9-12,22-23,25-26H,8,13-18H2,1-2H3,(H,32,33)/t22-,23+,25+,26-,28+/m1/s1.
What are the key properties of 2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid?
2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid has a molecular weight of 462.59 g/mol, XLogP of 4.13, 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,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 129457455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).