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

C20H29N3O2 — CID 97366433

IUPAC(3R,4aR,8aS)-6-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCN(Cc1ccccn1)C(=O)[C@H]1CO[C@H]2CCN(CC3CC3)C[C@H]2C1
InChIInChI=1S/C20H29N3O2/c1-22(13-18-4-2-3-8-21-18)20(24)17-10-16-12-23(11-15-5-6-15)9-7-19(16)25-14-17/h2-4,8,15-17,19H,5-7,9-14H2,1H3/t16-,17-,19+/m1/s1
InChIKeyKWAKGTCIXFXSTD-LMMKCTJWSA-N
MW343.47 g/mol
LogP2.18
Rot. Bonds5

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

(3R,4aR,8aS)-6-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (PubChem CID 97366433) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (3R,4aR,8aS)-6-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R,4aR,8aS)-6-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
PubChem CID97366433
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(3R,4aR,8aS)-6-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCN(Cc1ccccn1)C(=O)[C@H]1CO[C@H]2CCN(CC3CC3)C[C@H]2C1
InChIInChI=1S/C20H29N3O2/c1-22(13-18-4-2-3-8-21-18)20(24)17-10-16-12-23(11-15-5-6-15)9-7-19(16)25-14-17/h2-4,8,15-17,19H,5-7,9-14H2,1H3/t16-,17-,19+/m1/s1
InChIKeyKWAKGTCIXFXSTD-LMMKCTJWSA-N
XLogP2.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-6-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The IUPAC name of (3R,4aR,8aS)-6-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (CID 97366433) is (3R,4aR,8aS)-6-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R,4aR,8aS)-6-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for (3R,4aR,8aS)-6-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is CN(Cc1ccccn1)C(=O)[C@H]1CO[C@H]2CCN(CC3CC3)C[C@H]2C1.
What is the InChIKey of (3R,4aR,8aS)-6-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The InChIKey is KWAKGTCIXFXSTD-LMMKCTJWSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-22(13-18-4-2-3-8-21-18)20(24)17-10-16-12-23(11-15-5-6-15)9-7-19(16)25-14-17/h2-4,8,15-17,19H,5-7,9-14H2,1H3/t16-,17-,19+/m1/s1.
What are the key properties of (3R,4aR,8aS)-6-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
(3R,4aR,8aS)-6-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-6-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 97366433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).