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

C21H27N3O2 — CID 97387334

IUPAC(3aR,6R,7aR)-N-propan-2-yl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H]2OCC[C@H]2N(Cc2ccc3ccccc3n2)C1
InChIInChI=1S/C21H27N3O2/c1-14(2)22-21(25)16-11-20-19(9-10-26-20)24(12-16)13-17-8-7-15-5-3-4-6-18(15)23-17/h3-8,14,16,19-20H,9-13H2,1-2H3,(H,22,25)/t16-,19-,20-/m1/s1
InChIKeyFORATGYRGRHDRG-NSISKUIASA-N
MW353.47 g/mol
LogP2.74
Rot. Bonds4

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

(3aR,6R,7aR)-N-propan-2-yl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (PubChem CID 97387334) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (3aR,6R,7aR)-N-propan-2-yl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3aR,6R,7aR)-N-propan-2-yl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
PubChem CID97387334
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(3aR,6R,7aR)-N-propan-2-yl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H]2OCC[C@H]2N(Cc2ccc3ccccc3n2)C1
InChIInChI=1S/C21H27N3O2/c1-14(2)22-21(25)16-11-20-19(9-10-26-20)24(12-16)13-17-8-7-15-5-3-4-6-18(15)23-17/h3-8,14,16,19-20H,9-13H2,1-2H3,(H,22,25)/t16-,19-,20-/m1/s1
InChIKeyFORATGYRGRHDRG-NSISKUIASA-N
XLogP2.74
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6R,7aR)-N-propan-2-yl-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,6R,7aR)-N-propan-2-yl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of (3aR,6R,7aR)-N-propan-2-yl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (CID 97387334) is (3aR,6R,7aR)-N-propan-2-yl-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,6R,7aR)-N-propan-2-yl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for (3aR,6R,7aR)-N-propan-2-yl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is CC(C)NC(=O)[C@@H]1C[C@H]2OCC[C@H]2N(Cc2ccc3ccccc3n2)C1.
What is the InChIKey of (3aR,6R,7aR)-N-propan-2-yl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The InChIKey is FORATGYRGRHDRG-NSISKUIASA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14(2)22-21(25)16-11-20-19(9-10-26-20)24(12-16)13-17-8-7-15-5-3-4-6-18(15)23-17/h3-8,14,16,19-20H,9-13H2,1-2H3,(H,22,25)/t16-,19-,20-/m1/s1.
What are the key properties of (3aR,6R,7aR)-N-propan-2-yl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
(3aR,6R,7aR)-N-propan-2-yl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aR)-N-propan-2-yl-4-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 97387334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).