(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

C21H30N2O2 — CID 97367022

IUPAC(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@H]21
InChIInChI=1S/C21H30N2O2/c24-21(22-14-17-6-7-17)18-10-13-25-20-9-12-23(15-19(18)20)11-8-16-4-2-1-3-5-16/h1-5,17-20H,6-15H2,(H,22,24)/t18-,19+,20-/m1/s1
InChIKeyVVPZBLHXYHWHMV-HSALFYBXSA-N
MW342.48 g/mol
LogP2.48
Rot. Bonds6

About (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (PubChem CID 97367022) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
PubChem CID97367022
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@H]21
InChIInChI=1S/C21H30N2O2/c24-21(22-14-17-6-7-17)18-10-13-25-20-9-12-23(15-19(18)20)11-8-16-4-2-1-3-5-16/h1-5,17-20H,6-15H2,(H,22,24)/t18-,19+,20-/m1/s1
InChIKeyVVPZBLHXYHWHMV-HSALFYBXSA-N
XLogP2.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The IUPAC name of (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (CID 97367022) is (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.
What is the SMILES notation for (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The canonical SMILES for (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is O=C(NCC1CC1)[C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@H]21.
What is the InChIKey of (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The InChIKey is VVPZBLHXYHWHMV-HSALFYBXSA-N. The full InChI is InChI=1S/C21H30N2O2/c24-21(22-14-17-6-7-17)18-10-13-25-20-9-12-23(15-19(18)20)11-8-16-4-2-1-3-5-16/h1-5,17-20H,6-15H2,(H,22,24)/t18-,19+,20-/m1/s1.
What are the key properties of (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide has a molecular weight of 342.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is sourced from PubChem (CID 97367022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).