(3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

C21H25N3O2 — CID 97365103

IUPAC(3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESO=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccc3ccccc3n2)C1
InChIInChI=1S/C21H25N3O2/c25-21(23-16-7-8-16)15-11-20-19(9-10-26-20)24(12-15)13-17-6-5-14-3-1-2-4-18(14)22-17/h1-6,15-16,19-20H,7-13H2,(H,23,25)/t15-,19+,20+/m0/s1
InChIKeyZBSRUCGKTGSJEH-CWFSZBLJSA-N
MW351.45 g/mol
LogP2.49
Rot. Bonds4

About (3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

(3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (PubChem CID 97365103) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
PubChem CID97365103
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESO=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccc3ccccc3n2)C1
InChIInChI=1S/C21H25N3O2/c25-21(23-16-7-8-16)15-11-20-19(9-10-26-20)24(12-15)13-17-6-5-14-3-1-2-4-18(14)22-17/h1-6,15-16,19-20H,7-13H2,(H,23,25)/t15-,19+,20+/m0/s1
InChIKeyZBSRUCGKTGSJEH-CWFSZBLJSA-N
XLogP2.49
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of (3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (CID 97365103) is (3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for (3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for (3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is O=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccc3ccccc3n2)C1.
What is the InChIKey of (3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The InChIKey is ZBSRUCGKTGSJEH-CWFSZBLJSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21(23-16-7-8-16)15-11-20-19(9-10-26-20)24(12-15)13-17-6-5-14-3-1-2-4-18(14)22-17/h1-6,15-16,19-20H,7-13H2,(H,23,25)/t15-,19+,20+/m0/s1.
What are the key properties of (3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
(3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-N-cyclopropyl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 97365103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).