6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

C23H29N3O4 — CID 71284663

IUPAC6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(N3C[C@H]4CC[C@@H](N(C)C)[C@H]4C3)cc2)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C23H29N3O4/c1-4-16-20(24-22(28)19(21(16)27)23(29)30)13-5-8-15(9-6-13)26-11-14-7-10-18(25(2)3)17(14)12-26/h5-6,8-9,14,17-18H,4,7,10-12H2,1-3H3,(H,29,30)(H2,24,27,28)/t14-,17+,18-/m1/s1
InChIKeyUJLOBQHPDAJFIB-FHLIZLRMSA-N
MW411.50 g/mol
LogP2.78
Rot. Bonds5

About 6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71284663) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71284663
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(N3C[C@H]4CC[C@@H](N(C)C)[C@H]4C3)cc2)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C23H29N3O4/c1-4-16-20(24-22(28)19(21(16)27)23(29)30)13-5-8-15(9-6-13)26-11-14-7-10-18(25(2)3)17(14)12-26/h5-6,8-9,14,17-18H,4,7,10-12H2,1-3H3,(H,29,30)(H2,24,27,28)/t14-,17+,18-/m1/s1
InChIKeyUJLOBQHPDAJFIB-FHLIZLRMSA-N
XLogP2.78
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71292624
6-[4-(dimethylamino)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281676
6-[4-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281769
6-(4-(Dimethylamino)phenyl)-5-ethyl-4-methoxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 71281784
6-[4-(diethylamino)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281794
6-[4-(dimethylamino)phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281801
5-cyclopropyl-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281814
6-[4-[3-[1-(dimethylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281837
6-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281876
6-[4-(dimethylamino)-2-methylphenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281877
6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-5-propan-2-yl-1H-pyridine-3-carboxylic acid
CID 71281884
5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281945

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (CID 71284663) is 6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc(N3C[C@H]4CC[C@@H](N(C)C)[C@H]4C3)cc2)[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is UJLOBQHPDAJFIB-FHLIZLRMSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-16-20(24-22(28)19(21(16)27)23(29)30)13-5-8-15(9-6-13)26-11-14-7-10-18(25(2)3)17(14)12-26/h5-6,8-9,14,17-18H,4,7,10-12H2,1-3H3,(H,29,30)(H2,24,27,28)/t14-,17+,18-/m1/s1.
What are the key properties of 6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 411.50 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3aR,4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71284663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).