2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid

C20H26N2O5 — CID 155504049

IUPAC2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
SMILESCOc1ccc(C)cc1C(=O)NC[C@H]1[C@H]2CN(CC(=O)O)C[C@]23CC[C@H]1O3
InChIInChI=1S/C20H26N2O5/c1-12-3-4-16(26-2)13(7-12)19(25)21-8-14-15-9-22(10-18(23)24)11-20(15)6-5-17(14)27-20/h3-4,7,14-15,17H,5-6,8-11H2,1-2H3,(H,21,25)(H,23,24)/t14-,15+,17+,20+/m0/s1
InChIKeyURCHPBFEXJAQQR-DKYLXPRQSA-N
MW374.44 g/mol
LogP1.30
Rot. Bonds6

About 2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid

2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid (PubChem CID 155504049) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
PubChem CID155504049
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
SMILESCOc1ccc(C)cc1C(=O)NC[C@H]1[C@H]2CN(CC(=O)O)C[C@]23CC[C@H]1O3
InChIInChI=1S/C20H26N2O5/c1-12-3-4-16(26-2)13(7-12)19(25)21-8-14-15-9-22(10-18(23)24)11-20(15)6-5-17(14)27-20/h3-4,7,14-15,17H,5-6,8-11H2,1-2H3,(H,21,25)(H,23,24)/t14-,15+,17+,20+/m0/s1
InChIKeyURCHPBFEXJAQQR-DKYLXPRQSA-N
XLogP1.30
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid with MolForge

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Related Compounds

2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 155497788
N-[[(1S,5S,6R,7R)-3-ethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methoxy-4-methylbenzamide
CID 155508708
N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 135102669
3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 171359485
N-[[(1S,5S,6R,7R)-3-[(2-methoxy-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide
CID 155496247
3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid
CID 155509269
N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methoxybenzamide
CID 155509236
N-[[(1S,5S,6R,7R)-3-(2,2-dimethylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-difluorobenzamide
CID 155493135
2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 169420427
5-methyl-N-[[(1S,5S,6R,7R)-3-[(5-methylfuran-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-imidazole-4-carboxamide
CID 155495134
5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 169413182
3-methoxy-N-[[(1S,5S,6R,7R)-3-(4-methylpent-3-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155499617

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid?
The IUPAC name of 2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid (CID 155504049) is 2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid is COc1ccc(C)cc1C(=O)NC[C@H]1[C@H]2CN(CC(=O)O)C[C@]23CC[C@H]1O3.
What is the InChIKey of 2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid?
The InChIKey is URCHPBFEXJAQQR-DKYLXPRQSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-12-3-4-16(26-2)13(7-12)19(25)21-8-14-15-9-22(10-18(23)24)11-20(15)6-5-17(14)27-20/h3-4,7,14-15,17H,5-6,8-11H2,1-2H3,(H,21,25)(H,23,24)/t14-,15+,17+,20+/m0/s1.
What are the key properties of 2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid?
2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid has a molecular weight of 374.44 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid is sourced from PubChem (CID 155504049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).