(3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C21H30N2O4 — CID 120626992

IUPAC(3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c(C)n1C1CCCCC1
InChIInChI=1S/C21H30N2O4/c1-14-10-18(15(2)23(14)17-6-4-3-5-7-17)19(24)22-11-16-12-27-9-8-21(16,13-22)20(25)26/h10,16-17H,3-9,11-13H2,1-2H3,(H,25,26)/t16-,21+/m0/s1
InChIKeyCIZNNLUAUPJOKB-HRAATJIYSA-N
MW374.48 g/mol
LogP3.17
Rot. Bonds3

About (3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120626992) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120626992
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c(C)n1C1CCCCC1
InChIInChI=1S/C21H30N2O4/c1-14-10-18(15(2)23(14)17-6-4-3-5-7-17)19(24)22-11-16-12-27-9-8-21(16,13-22)20(25)26/h10,16-17H,3-9,11-13H2,1-2H3,(H,25,26)/t16-,21+/m0/s1
InChIKeyCIZNNLUAUPJOKB-HRAATJIYSA-N
XLogP3.17
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628997
(3aS,7aS)-2-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626717
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256719
1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251307
1-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258739
(3aS,7aS)-2-(2-bromo-5-fluorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626871
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aS,7aS)-2-(5-methyl-1H-pyrazole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626839
(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627247
(3aS,7aS)-2-[2-(4-methylbenzoyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627944

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120626992) is (3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is Cc1cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c(C)n1C1CCCCC1.
What is the InChIKey of (3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is CIZNNLUAUPJOKB-HRAATJIYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14-10-18(15(2)23(14)17-6-4-3-5-7-17)19(24)22-11-16-12-27-9-8-21(16,13-22)20(25)26/h10,16-17H,3-9,11-13H2,1-2H3,(H,25,26)/t16-,21+/m0/s1.
What are the key properties of (3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120626992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).