[1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate

C37H40N6O6S — CID 66810916

About [1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate

[1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate (PubChem CID 66810916) has the molecular formula C37H40N6O6S and a molecular weight of 696.83 g/mol. Its IUPAC name is [1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate.

Molecular Properties

• Compound Name: [1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate
• PubChem CID: 66810916
• Molecular Formula: C37H40N6O6S
• Molecular Weight: 696.83 g/mol
• Exact Mass: 696.27
• IUPAC Name: [1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate
• SMILES: Cc1csc(-c2ccccc2NC(=O)OC2CCN(CCC(=O)Nc3ccc(CNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)CC2)n1
• InChI: InChI=1S/C37H40N6O6S/c1-23-22-50-36(39-23)29-4-2-3-5-30(29)41-37(48)49-26-14-17-43(18-15-26)19-16-34(47)40-25-8-6-24(7-9-25)20-38-21-32(45)27-10-12-31(44)35-28(27)11-13-33(46)42-35/h2-13,22,26,32,38,44-45H,14-21H2,1H3,(H,40,47)(H,41,48)(H,42,46)/t32-/m1/s1
• InChIKey: HWQAIKIWUQAPAR-JGCGQSQUSA-N
• XLogP: 5.53
• TPSA: 168.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.83
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate?

The IUPAC name of [1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate (CID 66810916) is [1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate.

What is the SMILES notation for [1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate?

The canonical SMILES for [1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate is Cc1csc(-c2ccccc2NC(=O)OC2CCN(CCC(=O)Nc3ccc(CNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)CC2)n1.

What is the InChIKey of [1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate?

The InChIKey is HWQAIKIWUQAPAR-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H40N6O6S/c1-23-22-50-36(39-23)29-4-2-3-5-30(29)41-37(48)49-26-14-17-43(18-15-26)19-16-34(47)40-25-8-6-24(7-9-25)20-38-21-32(45)27-10-12-31(44)35-28(27)11-13-33(46)42-35/h2-13,22,26,32,38,44-45H,14-21H2,1H3,(H,40,47)(H,41,48)(H,42,46)/t32-/m1/s1.

What are the key properties of [1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate?

[1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate has a molecular weight of 696.83 g/mol, XLogP of 5.53, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate is sourced from PubChem (CID 66810916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).