5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid

C32H36N6O5S — CID 175805715

IUPAC5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid
SMILESCC(C)(C)c1cnn(Cc2cc3nccc(-c4cc(C#N)cc5c4N([C@@H]4CN[C@@](C)(CO)C4)CCO5)c3s2)c(=O)c1.O=CO
InChIInChI=1S/C31H34N6O3S.CH2O2/c1-30(2,3)20-11-27(39)37(35-15-20)17-22-12-25-29(41-22)23(5-6-33-25)24-9-19(14-32)10-26-28(24)36(7-8-40-26)21-13-31(4,18-38)34-16-21;2-1-3/h5-6,9-12,15,21,34,38H,7-8,13,16-18H2,1-4H3;1H,(H,2,3)/t21-,31+;/m0./s1
InChIKeyHQKXXEOCOREUGY-VKVBQESRSA-N
MW616.74 g/mol
LogP3.75
Rot. Bonds5

About 5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid

5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid (PubChem CID 175805715) has the molecular formula C32H36N6O5S and a molecular weight of 616.74 g/mol. Its IUPAC name is 5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid.

Molecular Properties

Compound Name5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid
PubChem CID175805715
Molecular FormulaC32H36N6O5S
Molecular Weight616.74 g/mol
Exact Mass616.25
IUPAC Name5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid
SMILESCC(C)(C)c1cnn(Cc2cc3nccc(-c4cc(C#N)cc5c4N([C@@H]4CN[C@@](C)(CO)C4)CCO5)c3s2)c(=O)c1.O=CO
InChIInChI=1S/C31H34N6O3S.CH2O2/c1-30(2,3)20-11-27(39)37(35-15-20)17-22-12-25-29(41-22)23(5-6-33-25)24-9-19(14-32)10-26-28(24)36(7-8-40-26)21-13-31(4,18-38)34-16-21;2-1-3/h5-6,9-12,15,21,34,38H,7-8,13,16-18H2,1-4H3;1H,(H,2,3)/t21-,31+;/m0./s1
InChIKeyHQKXXEOCOREUGY-VKVBQESRSA-N
XLogP3.75
TPSA153.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid?
The IUPAC name of 5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid (CID 175805715) is 5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid.
What is the SMILES notation for 5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid?
The canonical SMILES for 5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid is CC(C)(C)c1cnn(Cc2cc3nccc(-c4cc(C#N)cc5c4N([C@@H]4CN[C@@](C)(CO)C4)CCO5)c3s2)c(=O)c1.O=CO.
What is the InChIKey of 5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid?
The InChIKey is HQKXXEOCOREUGY-VKVBQESRSA-N. The full InChI is InChI=1S/C31H34N6O3S.CH2O2/c1-30(2,3)20-11-27(39)37(35-15-20)17-22-12-25-29(41-22)23(5-6-33-25)24-9-19(14-32)10-26-28(24)36(7-8-40-26)21-13-31(4,18-38)34-16-21;2-1-3/h5-6,9-12,15,21,34,38H,7-8,13,16-18H2,1-4H3;1H,(H,2,3)/t21-,31+;/m0./s1.
What are the key properties of 5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid?
5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid has a molecular weight of 616.74 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid is sourced from PubChem (CID 175805715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).