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

C23H29N3O3 — CID 144545504

IUPAC6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CC3[C@H](CC[C@H]3N(C)C)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-4-14-11-18(23(28)29)22(27)24-21(14)15-5-8-17(9-6-15)26-12-16-7-10-20(25(2)3)19(16)13-26/h5-6,8-9,11,16,19-20H,4,7,10,12-13H2,1-3H3,(H,24,27)(H,28,29)/t16-,19?,20-/m1/s1
InChIKeyJXRNUDHSAOWGNO-ZNCRQWOUSA-N
MW395.50 g/mol
LogP3.08
Rot. Bonds5

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

6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 144545504) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID144545504
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CC3[C@H](CC[C@H]3N(C)C)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-4-14-11-18(23(28)29)22(27)24-21(14)15-5-8-17(9-6-15)26-12-16-7-10-20(25(2)3)19(16)13-26/h5-6,8-9,11,16,19-20H,4,7,10,12-13H2,1-3H3,(H,24,27)(H,28,29)/t16-,19?,20-/m1/s1
InChIKeyJXRNUDHSAOWGNO-ZNCRQWOUSA-N
XLogP3.08
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 144545504) is 6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CC3[C@H](CC[C@H]3N(C)C)C2)cc1.
What is the InChIKey of 6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is JXRNUDHSAOWGNO-ZNCRQWOUSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-14-11-18(23(28)29)22(27)24-21(14)15-5-8-17(9-6-15)26-12-16-7-10-20(25(2)3)19(16)13-26/h5-6,8-9,11,16,19-20H,4,7,10,12-13H2,1-3H3,(H,24,27)(H,28,29)/t16-,19?,20-/m1/s1.
What are the key properties of 6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 395.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 144545504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).