(3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

C18H27N3O3 — CID 133141614

IUPAC(3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESCCOCCN1C[C@H]2COC[C@@H](C(=O)Nc3cccnc3C)[C@H]2C1
InChIInChI=1S/C18H27N3O3/c1-3-23-8-7-21-9-14-11-24-12-16(15(14)10-21)18(22)20-17-5-4-6-19-13(17)2/h4-6,14-16H,3,7-12H2,1-2H3,(H,20,22)/t14-,15-,16+/m0/s1
InChIKeyGDLYJFHYEGYXQY-HRCADAONSA-N
MW333.43 g/mol
LogP1.56
Rot. Bonds6

About (3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

(3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (PubChem CID 133141614) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.

Molecular Properties

Compound Name(3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
PubChem CID133141614
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESCCOCCN1C[C@H]2COC[C@@H](C(=O)Nc3cccnc3C)[C@H]2C1
InChIInChI=1S/C18H27N3O3/c1-3-23-8-7-21-9-14-11-24-12-16(15(14)10-21)18(22)20-17-5-4-6-19-13(17)2/h4-6,14-16H,3,7-12H2,1-2H3,(H,20,22)/t14-,15-,16+/m0/s1
InChIKeyGDLYJFHYEGYXQY-HRCADAONSA-N
XLogP1.56
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The IUPAC name of (3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (CID 133141614) is (3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.
What is the SMILES notation for (3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The canonical SMILES for (3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is CCOCCN1C[C@H]2COC[C@@H](C(=O)Nc3cccnc3C)[C@H]2C1.
What is the InChIKey of (3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The InChIKey is GDLYJFHYEGYXQY-HRCADAONSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-3-23-8-7-21-9-14-11-24-12-16(15(14)10-21)18(22)20-17-5-4-6-19-13(17)2/h4-6,14-16H,3,7-12H2,1-2H3,(H,20,22)/t14-,15-,16+/m0/s1.
What are the key properties of (3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
(3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-2-(2-ethoxyethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is sourced from PubChem (CID 133141614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).