2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C21H22N2O4 — CID 97277298

IUPAC2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1nc2c(cc1C(=O)N1CCc3ccccc3[C@H]1CC(=O)O)CCC2
InChIInChI=1S/C21H22N2O4/c1-27-20-16(11-14-6-4-8-17(14)22-20)21(26)23-10-9-13-5-2-3-7-15(13)18(23)12-19(24)25/h2-3,5,7,11,18H,4,6,8-10,12H2,1H3,(H,24,25)/t18-/m1/s1
InChIKeyFDGCOLAFSSPRCX-GOSISDBHSA-N
MW366.42 g/mol
LogP2.79
Rot. Bonds4

About 2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 97277298) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID97277298
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1nc2c(cc1C(=O)N1CCc3ccccc3[C@H]1CC(=O)O)CCC2
InChIInChI=1S/C21H22N2O4/c1-27-20-16(11-14-6-4-8-17(14)22-20)21(26)23-10-9-13-5-2-3-7-15(13)18(23)12-19(24)25/h2-3,5,7,11,18H,4,6,8-10,12H2,1H3,(H,24,25)/t18-/m1/s1
InChIKeyFDGCOLAFSSPRCX-GOSISDBHSA-N
XLogP2.79
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 97277298) is 2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1nc2c(cc1C(=O)N1CCc3ccccc3[C@H]1CC(=O)O)CCC2.
What is the InChIKey of 2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is FDGCOLAFSSPRCX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-27-20-16(11-14-6-4-8-17(14)22-20)21(26)23-10-9-13-5-2-3-7-15(13)18(23)12-19(24)25/h2-3,5,7,11,18H,4,6,8-10,12H2,1H3,(H,24,25)/t18-/m1/s1.
What are the key properties of 2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 366.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 97277298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).