tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C38H50N4O4 — CID 59176447

About tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 59176447) has the molecular formula C38H50N4O4 and a molecular weight of 626.84 g/mol. Its IUPAC name is tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
• PubChem CID: 59176447
• Molecular Formula: C38H50N4O4
• Molecular Weight: 626.84 g/mol
• Exact Mass: 626.38
• IUPAC Name: tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CN(CCCCN(Cc1nccc2c1Cc1ccccc1-2)[C@H]1CCCc2cccnc21)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H50N4O4/c1-37(2,3)45-34(43)25-41(26-35(44)46-38(4,5)6)21-9-10-22-42(33-17-11-14-27-15-12-19-40-36(27)33)24-32-31-23-28-13-7-8-16-29(28)30(31)18-20-39-32/h7-8,12-13,15-16,18-20,33H,9-11,14,17,21-26H2,1-6H3/t33-/m0/s1
• InChIKey: SEJQLRSSWIXAGU-XIFFEERXSA-N
• XLogP: 6.69
• TPSA: 84.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.84
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The IUPAC name of tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 59176447) is tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CCCCN(Cc1nccc2c1Cc1ccccc1-2)[C@H]1CCCc2cccnc21)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

The InChIKey is SEJQLRSSWIXAGU-XIFFEERXSA-N. The full InChI is InChI=1S/C38H50N4O4/c1-37(2,3)45-34(43)25-41(26-35(44)46-38(4,5)6)21-9-10-22-42(33-17-11-14-27-15-12-19-40-36(27)33)24-32-31-23-28-13-7-8-16-29(28)30(31)18-20-39-32/h7-8,12-13,15-16,18-20,33H,9-11,14,17,21-26H2,1-6H3/t33-/m0/s1.

What are the key properties of tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?

tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 626.84 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[9H-indeno[2,1-c]pyridin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 59176447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).