(3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H27N3O4 — CID 133124582

IUPAC(3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1c[nH]c(CN2C[C@H]3CN(C4CCCC4)C[C@@]3(C(=O)O)C2)cc1=O
InChIInChI=1S/C19H27N3O4/c1-26-17-7-20-14(6-16(17)23)10-21-8-13-9-22(15-4-2-3-5-15)12-19(13,11-21)18(24)25/h6-7,13,15H,2-5,8-12H2,1H3,(H,20,23)(H,24,25)/t13-,19-/m0/s1
InChIKeyFGVCRXAQGPKJJQ-DJJJIMSYSA-N
MW361.44 g/mol
LogP1.14
Rot. Bonds5

About (3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133124582) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133124582
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1c[nH]c(CN2C[C@H]3CN(C4CCCC4)C[C@@]3(C(=O)O)C2)cc1=O
InChIInChI=1S/C19H27N3O4/c1-26-17-7-20-14(6-16(17)23)10-21-8-13-9-22(15-4-2-3-5-15)12-19(13,11-21)18(24)25/h6-7,13,15H,2-5,8-12H2,1H3,(H,20,23)(H,24,25)/t13-,19-/m0/s1
InChIKeyFGVCRXAQGPKJJQ-DJJJIMSYSA-N
XLogP1.14
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3aR,6aR)-5-cyclopentyl-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50984251
(3aR,6aR)-5-cyclopentyl-2-[(2-hydroxy-6-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50963684
(3aR,6aR)-2-(carboxymethyl)-5-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50974690
5-methoxy-2-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]-1H-pyridin-4-one
CID 91843524
(3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72893479
(3S,4S)-1-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
CID 70706671
(3aR,6aR)-5-cyclopentyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72867556
2-cyclopentyl-5-[2-(3-methoxyphenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156604502
2-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methoxy-1H-pyridin-4-one
CID 95552651
2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156604492
(3aR,6aR)-2-[(3-chloro-4-methoxyphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72874812
(3aS,6aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72853600

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133124582) is (3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COc1c[nH]c(CN2C[C@H]3CN(C4CCCC4)C[C@@]3(C(=O)O)C2)cc1=O.
What is the InChIKey of (3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is FGVCRXAQGPKJJQ-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-26-17-7-20-14(6-16(17)23)10-21-8-13-9-22(15-4-2-3-5-15)12-19(13,11-21)18(24)25/h6-7,13,15H,2-5,8-12H2,1H3,(H,20,23)(H,24,25)/t13-,19-/m0/s1.
What are the key properties of (3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133124582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).