(4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

C18H26N4O3 — CID 97367184

IUPAC(4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESCOc1cc(N2CC[C@H]3OCC[C@@H](C(=O)NC4CCC4)[C@H]3C2)ncn1
InChIInChI=1S/C18H26N4O3/c1-24-17-9-16(19-11-20-17)22-7-5-15-14(10-22)13(6-8-25-15)18(23)21-12-3-2-4-12/h9,11-15H,2-8,10H2,1H3,(H,21,23)/t13-,14-,15-/m1/s1
InChIKeyBZOCLTIBOOJZBD-RBSFLKMASA-N
MW346.43 g/mol
LogP1.39
Rot. Bonds4

About (4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

(4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (PubChem CID 97367184) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
PubChem CID97367184
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESCOc1cc(N2CC[C@H]3OCC[C@@H](C(=O)NC4CCC4)[C@H]3C2)ncn1
InChIInChI=1S/C18H26N4O3/c1-24-17-9-16(19-11-20-17)22-7-5-15-14(10-22)13(6-8-25-15)18(23)21-12-3-2-4-12/h9,11-15H,2-8,10H2,1H3,(H,21,23)/t13-,14-,15-/m1/s1
InChIKeyBZOCLTIBOOJZBD-RBSFLKMASA-N
XLogP1.39
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The IUPAC name of (4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (CID 97367184) is (4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.
What is the SMILES notation for (4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The canonical SMILES for (4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is COc1cc(N2CC[C@H]3OCC[C@@H](C(=O)NC4CCC4)[C@H]3C2)ncn1.
What is the InChIKey of (4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The InChIKey is BZOCLTIBOOJZBD-RBSFLKMASA-N. The full InChI is InChI=1S/C18H26N4O3/c1-24-17-9-16(19-11-20-17)22-7-5-15-14(10-22)13(6-8-25-15)18(23)21-12-3-2-4-12/h9,11-15H,2-8,10H2,1H3,(H,21,23)/t13-,14-,15-/m1/s1.
What are the key properties of (4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
(4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-N-cyclobutyl-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is sourced from PubChem (CID 97367184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).