(3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C16H26N4O3 — CID 97380043

IUPAC(3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCOCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1
InChIInChI=1S/C16H26N4O3/c1-19-10-12(9-18-19)11-20-7-5-14-13(20)3-4-15(23-14)16(21)17-6-8-22-2/h9-10,13-15H,3-8,11H2,1-2H3,(H,17,21)/t13-,14-,15+/m1/s1
InChIKeyDVYQAVSNOMTAGM-KFWWJZLASA-N
MW322.41 g/mol
LogP0.30
Rot. Bonds6

About (3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97380043) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97380043
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name(3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCOCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1
InChIInChI=1S/C16H26N4O3/c1-19-10-12(9-18-19)11-20-7-5-14-13(20)3-4-15(23-14)16(21)17-6-8-22-2/h9-10,13-15H,3-8,11H2,1-2H3,(H,17,21)/t13-,14-,15+/m1/s1
InChIKeyDVYQAVSNOMTAGM-KFWWJZLASA-N
XLogP0.30
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97380043) is (3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is COCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1.
What is the InChIKey of (3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is DVYQAVSNOMTAGM-KFWWJZLASA-N. The full InChI is InChI=1S/C16H26N4O3/c1-19-10-12(9-18-19)11-20-7-5-14-13(20)3-4-15(23-14)16(21)17-6-8-22-2/h9-10,13-15H,3-8,11H2,1-2H3,(H,17,21)/t13-,14-,15+/m1/s1.
What are the key properties of (3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97380043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).