(3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide

C23H25N3O3 — CID 129347988

IUPAC(3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide
SMILESCN1Cc2c(NC(=O)N3C[C@H](c4ccccc4)[C@@H]4COCC[C@H]43)cccc2C1=O
InChIInChI=1S/C23H25N3O3/c1-25-12-18-16(22(25)27)8-5-9-20(18)24-23(28)26-13-17(15-6-3-2-4-7-15)19-14-29-11-10-21(19)26/h2-9,17,19,21H,10-14H2,1H3,(H,24,28)/t17-,19+,21-/m1/s1
InChIKeyOLFVPSOSNVVIOH-SLYNCCJLSA-N
MW391.47 g/mol
LogP3.31
Rot. Bonds2

About (3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide

(3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide (PubChem CID 129347988) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide
PubChem CID129347988
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide
SMILESCN1Cc2c(NC(=O)N3C[C@H](c4ccccc4)[C@@H]4COCC[C@H]43)cccc2C1=O
InChIInChI=1S/C23H25N3O3/c1-25-12-18-16(22(25)27)8-5-9-20(18)24-23(28)26-13-17(15-6-3-2-4-7-15)19-14-29-11-10-21(19)26/h2-9,17,19,21H,10-14H2,1H3,(H,24,28)/t17-,19+,21-/m1/s1
InChIKeyOLFVPSOSNVVIOH-SLYNCCJLSA-N
XLogP3.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide?
The IUPAC name of (3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide (CID 129347988) is (3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide.
What is the SMILES notation for (3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide?
The canonical SMILES for (3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide is CN1Cc2c(NC(=O)N3C[C@H](c4ccccc4)[C@@H]4COCC[C@H]43)cccc2C1=O.
What is the InChIKey of (3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide?
The InChIKey is OLFVPSOSNVVIOH-SLYNCCJLSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-25-12-18-16(22(25)27)8-5-9-20(18)24-23(28)26-13-17(15-6-3-2-4-7-15)19-14-29-11-10-21(19)26/h2-9,17,19,21H,10-14H2,1H3,(H,24,28)/t17-,19+,21-/m1/s1.
What are the key properties of (3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide?
(3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-N-(2-methyl-1-oxo-3H-isoindol-4-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide is sourced from PubChem (CID 129347988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).