5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen

C24H27ClN4O3 — CID 161182798

IUPAC5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen
SMILESC#CC(C)(C)NC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1.[H][H]
InChIInChI=1S/C24H25ClN4O3.H2/c1-4-24(2,3)27-22(30)17-13-19(25)21(26-14-17)28-11-9-18(10-12-28)29-20-8-6-5-7-16(20)15-32-23(29)31;/h1,5-8,13-14,18H,9-12,15H2,2-3H3,(H,27,30);1H
InChIKeyUSROUMWJSDREGO-UHFFFAOYSA-N
MW454.96 g/mol
LogP4.25
Rot. Bonds4

About 5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen

5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen (PubChem CID 161182798) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen
PubChem CID161182798
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen
SMILESC#CC(C)(C)NC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1.[H][H]
InChIInChI=1S/C24H25ClN4O3.H2/c1-4-24(2,3)27-22(30)17-13-19(25)21(26-14-17)28-11-9-18(10-12-28)29-20-8-6-5-7-16(20)15-32-23(29)31;/h1,5-8,13-14,18H,9-12,15H2,2-3H3,(H,27,30);1H
InChIKeyUSROUMWJSDREGO-UHFFFAOYSA-N
XLogP4.25
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen?
The IUPAC name of 5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen (CID 161182798) is 5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for 5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen?
The canonical SMILES for 5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen is C#CC(C)(C)NC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1.[H][H].
What is the InChIKey of 5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen?
The InChIKey is USROUMWJSDREGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3.H2/c1-4-24(2,3)27-22(30)17-13-19(25)21(26-14-17)28-11-9-18(10-12-28)29-20-8-6-5-7-16(20)15-32-23(29)31;/h1,5-8,13-14,18H,9-12,15H2,2-3H3,(H,27,30);1H.
What are the key properties of 5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen?
5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 454.96 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 161182798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).