tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate

C29H46N4O4 — CID 147673786

About tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate

tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate (PubChem CID 147673786) has the molecular formula C29H46N4O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate
• PubChem CID: 147673786
• Molecular Formula: C29H46N4O4
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.35
• IUPAC Name: tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate
• SMILES: CC[C@@H](CCNc1ccc2c(OCCN(C)C)cc(=O)n(C3CC3)c2c1C)[C@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H46N4O4/c1-9-21(20(3)31-28(35)37-29(4,5)6)14-15-30-24-13-12-23-25(36-17-16-32(7)8)18-26(34)33(22-10-11-22)27(23)19(24)2/h12-13,18,20-22,30H,9-11,14-17H2,1-8H3,(H,31,35)/t20-,21-/m0/s1
• InChIKey: GNTMHMMPQGHPBH-SFTDATJTSA-N
• XLogP: 5.33
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate (CID 147673786) is tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate is CC[C@@H](CCNc1ccc2c(OCCN(C)C)cc(=O)n(C3CC3)c2c1C)[C@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate?

The InChIKey is GNTMHMMPQGHPBH-SFTDATJTSA-N. The full InChI is InChI=1S/C29H46N4O4/c1-9-21(20(3)31-28(35)37-29(4,5)6)14-15-30-24-13-12-23-25(36-17-16-32(7)8)18-26(34)33(22-10-11-22)27(23)19(24)2/h12-13,18,20-22,30H,9-11,14-17H2,1-8H3,(H,31,35)/t20-,21-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate?

tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate has a molecular weight of 514.71 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-5-[[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-8-methyl-2-oxoquinolin-7-yl]amino]-3-ethylpentan-2-yl]carbamate is sourced from PubChem (CID 147673786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).