tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C38H49N5O4 — CID 153453199

About tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 153453199) has the molecular formula C38H49N5O4 and a molecular weight of 639.84 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 153453199
• Molecular Formula: C38H49N5O4
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.38
• IUPAC Name: tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCN(C[C@H]1Cc2c(cccc2N2CCN(C(=O)OCc3ccccc3)CC2)CN1C(=O)OC(C)(C)C)C1CCCc2cccnc21
• InChI: InChI=1S/C38H49N5O4/c1-5-40(34-18-9-14-29-16-11-19-39-35(29)34)26-31-24-32-30(25-43(31)37(45)47-38(2,3)4)15-10-17-33(32)41-20-22-42(23-21-41)36(44)46-27-28-12-7-6-8-13-28/h6-8,10-13,15-17,19,31,34H,5,9,14,18,20-27H2,1-4H3/t31-,34?/m1/s1
• InChIKey: QSHLHIIBMFCEBH-WXHLIJILSA-N
• XLogP: 6.60
• TPSA: 78.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 153453199) is tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCN(C[C@H]1Cc2c(cccc2N2CCN(C(=O)OCc3ccccc3)CC2)CN1C(=O)OC(C)(C)C)C1CCCc2cccnc21.

What is the InChIKey of tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is QSHLHIIBMFCEBH-WXHLIJILSA-N. The full InChI is InChI=1S/C38H49N5O4/c1-5-40(34-18-9-14-29-16-11-19-39-35(29)34)26-31-24-32-30(25-43(31)37(45)47-38(2,3)4)15-10-17-33(32)41-20-22-42(23-21-41)36(44)46-27-28-12-7-6-8-13-28/h6-8,10-13,15-17,19,31,34H,5,9,14,18,20-27H2,1-4H3/t31-,34?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 639.84 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 153453199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).