(3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide

C19H25N3O3 — CID 138017857

IUPAC(3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide
SMILESC=C(CNC(=O)N1C[C@H]2COCC[C@@]2(C(=O)NC)C1)c1ccccc1
InChIInChI=1S/C19H25N3O3/c1-14(15-6-4-3-5-7-15)10-21-18(24)22-11-16-12-25-9-8-19(16,13-22)17(23)20-2/h3-7,16H,1,8-13H2,2H3,(H,20,23)(H,21,24)/t16-,19+/m0/s1
InChIKeyXIXWSXFHFXEMJK-QFBILLFUSA-N
MW343.43 g/mol
LogP1.49
Rot. Bonds4

About (3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide

(3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide (PubChem CID 138017857) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide.

Molecular Properties

Compound Name(3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide
PubChem CID138017857
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide
SMILESC=C(CNC(=O)N1C[C@H]2COCC[C@@]2(C(=O)NC)C1)c1ccccc1
InChIInChI=1S/C19H25N3O3/c1-14(15-6-4-3-5-7-15)10-21-18(24)22-11-16-12-25-9-8-19(16,13-22)17(23)20-2/h3-7,16H,1,8-13H2,2H3,(H,20,23)(H,21,24)/t16-,19+/m0/s1
InChIKeyXIXWSXFHFXEMJK-QFBILLFUSA-N
XLogP1.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid
CID 154767501
(3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide
CID 138049754
(3aS,7aS)-7a-N-methyl-2-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide
CID 138017853
(3aS,7aS)-2-[2-(2-methoxyphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628078
(3aS,7aS)-2-[2-(4-methylbenzoyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627944
(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-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628261
(3aS,7aS)-2-[2-(2-methylphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627519
(3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627824
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
1-N,4-N-bis(2-phenylprop-2-enyl)bicyclo[2.2.2]octane-1,4-dicarboxamide
CID 166207880
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide?
The IUPAC name of (3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide (CID 138017857) is (3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide.
What is the SMILES notation for (3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide?
The canonical SMILES for (3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide is C=C(CNC(=O)N1C[C@H]2COCC[C@@]2(C(=O)NC)C1)c1ccccc1.
What is the InChIKey of (3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide?
The InChIKey is XIXWSXFHFXEMJK-QFBILLFUSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-14(15-6-4-3-5-7-15)10-21-18(24)22-11-16-12-25-9-8-19(16,13-22)17(23)20-2/h3-7,16H,1,8-13H2,2H3,(H,20,23)(H,21,24)/t16-,19+/m0/s1.
What are the key properties of (3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide?
(3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide has a molecular weight of 343.43 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide is sourced from PubChem (CID 138017857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).