(3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide

C21H28N4O2 — CID 129347537

IUPAC(3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide
SMILESCc1cc(NC(=O)N2C[C@H](c3ccccc3)[C@@H]3COCC[C@@H]32)nn1C(C)C
InChIInChI=1S/C21H28N4O2/c1-14(2)25-15(3)11-20(23-25)22-21(26)24-12-17(16-7-5-4-6-8-16)18-13-27-10-9-19(18)24/h4-8,11,14,17-19H,9-10,12-13H2,1-3H3,(H,22,23,26)/t17-,18+,19+/m1/s1
InChIKeyRWNKBTIEOJZYPQ-QYZOEREBSA-N
MW368.48 g/mol
LogP3.81
Rot. Bonds3

About (3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide

(3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide (PubChem CID 129347537) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide
PubChem CID129347537
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide
SMILESCc1cc(NC(=O)N2C[C@H](c3ccccc3)[C@@H]3COCC[C@@H]32)nn1C(C)C
InChIInChI=1S/C21H28N4O2/c1-14(2)25-15(3)11-20(23-25)22-21(26)24-12-17(16-7-5-4-6-8-16)18-13-27-10-9-19(18)24/h4-8,11,14,17-19H,9-10,12-13H2,1-3H3,(H,22,23,26)/t17-,18+,19+/m1/s1
InChIKeyRWNKBTIEOJZYPQ-QYZOEREBSA-N
XLogP3.81
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-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,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide?
The IUPAC name of (3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide (CID 129347537) is (3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-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,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide?
The canonical SMILES for (3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide is Cc1cc(NC(=O)N2C[C@H](c3ccccc3)[C@@H]3COCC[C@@H]32)nn1C(C)C.
What is the InChIKey of (3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide?
The InChIKey is RWNKBTIEOJZYPQ-QYZOEREBSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14(2)25-15(3)11-20(23-25)22-21(26)24-12-17(16-7-5-4-6-8-16)18-13-27-10-9-19(18)24/h4-8,11,14,17-19H,9-10,12-13H2,1-3H3,(H,22,23,26)/t17-,18+,19+/m1/s1.
What are the key properties of (3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide?
(3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aS)-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide is sourced from PubChem (CID 129347537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).