6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C24H28N4O2 — CID 46460633

IUPAC6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCCC(CNC(=O)c1cc(C2CC2)nc2onc(C)c12)N1CCc2ccccc2C1
InChIInChI=1S/C24H28N4O2/c1-3-19(28-11-10-16-6-4-5-7-18(16)14-28)13-25-23(29)20-12-21(17-8-9-17)26-24-22(20)15(2)27-30-24/h4-7,12,17,19H,3,8-11,13-14H2,1-2H3,(H,25,29)
InChIKeyKSKCINCNMQORAI-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.98
Rot. Bonds6

About 6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 46460633) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID46460633
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCCC(CNC(=O)c1cc(C2CC2)nc2onc(C)c12)N1CCc2ccccc2C1
InChIInChI=1S/C24H28N4O2/c1-3-19(28-11-10-16-6-4-5-7-18(16)14-28)13-25-23(29)20-12-21(17-8-9-17)26-24-22(20)15(2)27-30-24/h4-7,12,17,19H,3,8-11,13-14H2,1-2H3,(H,25,29)
InChIKeyKSKCINCNMQORAI-UHFFFAOYSA-N
XLogP3.98
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 46460633) is 6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is CCC(CNC(=O)c1cc(C2CC2)nc2onc(C)c12)N1CCc2ccccc2C1.
What is the InChIKey of 6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is KSKCINCNMQORAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-3-19(28-11-10-16-6-4-5-7-18(16)14-28)13-25-23(29)20-12-21(17-8-9-17)26-24-22(20)15(2)27-30-24/h4-7,12,17,19H,3,8-11,13-14H2,1-2H3,(H,25,29).
What are the key properties of 6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 46460633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).