(2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

C33H34N6O4S — CID 174233682

IUPAC(2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)c1cnn(Cc2cc3nccc(-c4cc(C#N)cc5c4N([C@H]4C[C@H](CO)N(C(=O)O)C4)CC4CC54)c3s2)c(=O)c1
InChIInChI=1S/C33H34N6O4S/c1-33(2,3)20-9-29(41)39(36-13-20)16-23-11-28-31(44-23)24(4-5-35-28)26-6-18(12-34)7-27-25-8-19(25)14-37(30(26)27)21-10-22(17-40)38(15-21)32(42)43/h4-7,9,11,13,19,21-22,25,40H,8,10,14-17H2,1-3H3,(H,42,43)/t19?,21-,22+,25?/m0/s1
InChIKeyJEMCAWXODLFTPA-YOBWVJSLSA-N
MW610.74 g/mol
LogP4.77
Rot. Bonds5

About (2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

(2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 174233682) has the molecular formula C33H34N6O4S and a molecular weight of 610.74 g/mol. Its IUPAC name is (2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID174233682
Molecular FormulaC33H34N6O4S
Molecular Weight610.74 g/mol
Exact Mass610.24
IUPAC Name(2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)c1cnn(Cc2cc3nccc(-c4cc(C#N)cc5c4N([C@H]4C[C@H](CO)N(C(=O)O)C4)CC4CC54)c3s2)c(=O)c1
InChIInChI=1S/C33H34N6O4S/c1-33(2,3)20-9-29(41)39(36-13-20)16-23-11-28-31(44-23)24(4-5-35-28)26-6-18(12-34)7-27-25-8-19(25)14-37(30(26)27)21-10-22(17-40)38(15-21)32(42)43/h4-7,9,11,13,19,21-22,25,40H,8,10,14-17H2,1-3H3,(H,42,43)/t19?,21-,22+,25?/m0/s1
InChIKeyJEMCAWXODLFTPA-YOBWVJSLSA-N
XLogP4.77
TPSA135.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.74
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 174233682) is (2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)c1cnn(Cc2cc3nccc(-c4cc(C#N)cc5c4N([C@H]4C[C@H](CO)N(C(=O)O)C4)CC4CC54)c3s2)c(=O)c1.
What is the InChIKey of (2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is JEMCAWXODLFTPA-YOBWVJSLSA-N. The full InChI is InChI=1S/C33H34N6O4S/c1-33(2,3)20-9-29(41)39(36-13-20)16-23-11-28-31(44-23)24(4-5-35-28)26-6-18(12-34)7-27-25-8-19(25)14-37(30(26)27)21-10-22(17-40)38(15-21)32(42)43/h4-7,9,11,13,19,21-22,25,40H,8,10,14-17H2,1-3H3,(H,42,43)/t19?,21-,22+,25?/m0/s1.
What are the key properties of (2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
(2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 610.74 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174233682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).