3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine

C58H78N12O5S2 — CID 160978193

About 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine

3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine (PubChem CID 160978193) has the molecular formula C58H78N12O5S2 and a molecular weight of 1087.47 g/mol. Its IUPAC name is 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine.

Molecular Properties

• Compound Name: 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine
• PubChem CID: 160978193
• Molecular Formula: C58H78N12O5S2
• Molecular Weight: 1087.47 g/mol
• Exact Mass: 1086.57
• IUPAC Name: 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine
• SMILES: C1CCNC1.Cc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCCC2)c2csc(N3CCOCC3)n2)CC1.Cc1ccc2cccnc2c1N1CCCN(C(CC(=O)O)c2csc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C29H38N6O2S.C25H31N5O3S.C4H9N/c1-22-7-8-23-6-4-9-30-27(23)28(22)34-13-5-12-32(14-15-34)25(20-26(36)33-10-2-3-11-33)24-21-38-29(31-24)35-16-18-37-19-17-35;1-18-5-6-19-4-2-7-26-23(19)24(18)29-9-3-8-28(10-11-29)21(16-22(31)32)20-17-34-25(27-20)30-12-14-33-15-13-30;1-2-4-5-3-1/h4,6-9,21,25H,2-3,5,10-20H2,1H3;2,4-7,17,21H,3,8-16H2,1H3,(H,31,32);5H,1-4H2
• InChIKey: SZDRPCHWBPGBED-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 159.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.47
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine?

The IUPAC name of 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine (CID 160978193) is 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine.

What is the SMILES notation for 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine?

The canonical SMILES for 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine is C1CCNC1.Cc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCCC2)c2csc(N3CCOCC3)n2)CC1.Cc1ccc2cccnc2c1N1CCCN(C(CC(=O)O)c2csc(N3CCOCC3)n2)CC1.

What is the InChIKey of 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine?

The InChIKey is SZDRPCHWBPGBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2S.C25H31N5O3S.C4H9N/c1-22-7-8-23-6-4-9-30-27(23)28(22)34-13-5-12-32(14-15-34)25(20-26(36)33-10-2-3-11-33)24-21-38-29(31-24)35-16-18-37-19-17-35;1-18-5-6-19-4-2-7-26-23(19)24(18)29-9-3-8-28(10-11-29)21(16-22(31)32)20-17-34-25(27-20)30-12-14-33-15-13-30;1-2-4-5-3-1/h4,6-9,21,25H,2-3,5,10-20H2,1H3;2,4-7,17,21H,3,8-16H2,1H3,(H,31,32);5H,1-4H2.

What are the key properties of 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine?

3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine has a molecular weight of 1087.47 g/mol, XLogP of 8.04, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid;3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one;pyrrolidine is sourced from PubChem (CID 160978193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).