tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate

C37H42N6O4S — CID 171575033

About tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate

tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate (PubChem CID 171575033) has the molecular formula C37H42N6O4S and a molecular weight of 666.85 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate
• PubChem CID: 171575033
• Molecular Formula: C37H42N6O4S
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.30
• IUPAC Name: tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](N2C[C@@H]3C[C@@H]3c3cc(C#N)cc(-c4ccnc5cc(Cn6ncc(C(C)(C)C)cc6=O)sc45)c32)C[C@@H]1CO
• InChI: InChI=1S/C37H42N6O4S/c1-36(2,3)23-12-32(45)43(40-16-23)19-26-14-31-34(48-26)27(7-8-39-31)29-9-21(15-38)10-30-28-11-22(28)17-41(33(29)30)24-13-25(20-44)42(18-24)35(46)47-37(4,5)6/h7-10,12,14,16,22,24-25,28,44H,11,13,17-20H2,1-6H3/t22-,24+,25+,28-/m0/s1
• InChIKey: MIFDLCONYAQESU-KKMWARJNSA-N
• XLogP: 6.03
• TPSA: 124.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate?

The IUPAC name of tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate (CID 171575033) is tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate.

What is the SMILES notation for tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate?

The canonical SMILES for tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N2C[C@@H]3C[C@@H]3c3cc(C#N)cc(-c4ccnc5cc(Cn6ncc(C(C)(C)C)cc6=O)sc45)c32)C[C@@H]1CO.

What is the InChIKey of tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate?

The InChIKey is MIFDLCONYAQESU-KKMWARJNSA-N. The full InChI is InChI=1S/C37H42N6O4S/c1-36(2,3)23-12-32(45)43(40-16-23)19-26-14-31-34(48-26)27(7-8-39-31)29-9-21(15-38)10-30-28-11-22(28)17-41(33(29)30)24-13-25(20-44)42(18-24)35(46)47-37(4,5)6/h7-10,12,14,16,22,24-25,28,44H,11,13,17-20H2,1-6H3/t22-,24+,25+,28-/m0/s1.

What are the key properties of tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate?

tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate has a molecular weight of 666.85 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4R)-4-[(1aR,7bS)-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-carboxylate is sourced from PubChem (CID 171575033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).