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

C37H40N6O4S — CID 171575215

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

tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 171575215) has the molecular formula C37H40N6O4S and a molecular weight of 664.83 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 171575215
• Molecular Formula: C37H40N6O4S
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.28
• IUPAC Name: tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](N2C[C@H]3C[C@H]3c3cc(C#N)cc(-c4ccnc5cc(Cn6ncc(C7(C)CC7)cc6=O)sc45)c32)C[C@@H]1CO
• InChI: InChI=1S/C37H40N6O4S/c1-36(2,3)47-35(46)42-18-24(13-25(42)20-44)41-17-22-11-28(22)30-10-21(15-38)9-29(33(30)41)27-5-8-39-31-14-26(48-34(27)31)19-43-32(45)12-23(16-40-43)37(4)6-7-37/h5,8-10,12,14,16,22,24-25,28,44H,6-7,11,13,17-20H2,1-4H3/t22-,24+,25-,28-/m1/s1
• InChIKey: NCMUSIDQYPKMHM-BOFKSZNZSA-N
• XLogP: 5.79
• TPSA: 124.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 171575215) is tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2C[C@H]3C[C@H]3c3cc(C#N)cc(-c4ccnc5cc(Cn6ncc(C7(C)CC7)cc6=O)sc45)c32)C[C@@H]1CO.

What is the InChIKey of tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is NCMUSIDQYPKMHM-BOFKSZNZSA-N. The full InChI is InChI=1S/C37H40N6O4S/c1-36(2,3)47-35(46)42-18-24(13-25(42)20-44)41-17-22-11-28(22)30-10-21(15-38)9-29(33(30)41)27-5-8-39-31-14-26(48-34(27)31)19-43-32(45)12-23(16-40-43)37(4)6-7-37/h5,8-10,12,14,16,22,24-25,28,44H,6-7,11,13,17-20H2,1-4H3/t22-,24+,25-,28-/m1/s1.

What are the key properties of tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 664.83 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 171575215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).