(3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one

C18H24N2O3 — CID 110137807

IUPAC(3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESCOCC(=O)N1CC[C@@]2(C)[C@@H]1CCC(=O)N2Cc1ccccc1
InChIInChI=1S/C18H24N2O3/c1-18-10-11-19(17(22)13-23-2)15(18)8-9-16(21)20(18)12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3/t15-,18-/m0/s1
InChIKeyBZTCUAMXNDTNPX-YJBOKZPZSA-N
MW316.40 g/mol
LogP1.82
Rot. Bonds4

About (3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one

(3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one (PubChem CID 110137807) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
PubChem CID110137807
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESCOCC(=O)N1CC[C@@]2(C)[C@@H]1CCC(=O)N2Cc1ccccc1
InChIInChI=1S/C18H24N2O3/c1-18-10-11-19(17(22)13-23-2)15(18)8-9-16(21)20(18)12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3/t15-,18-/m0/s1
InChIKeyBZTCUAMXNDTNPX-YJBOKZPZSA-N
XLogP1.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one (CID 110137807) is (3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one is COCC(=O)N1CC[C@@]2(C)[C@@H]1CCC(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
The InChIKey is BZTCUAMXNDTNPX-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18-10-11-19(17(22)13-23-2)15(18)8-9-16(21)20(18)12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of (3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one?
(3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one has a molecular weight of 316.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 110137807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).