4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid

C22H34N4O4 — CID 175854802

IUPAC4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCCN1CCN(C(=O)O)CC1)C1CCCc2cccnc21
InChIInChI=1S/C22H34N4O4/c1-22(2,3)30-21(29)26(18-9-4-7-17-8-5-10-23-19(17)18)12-6-11-24-13-15-25(16-14-24)20(27)28/h5,8,10,18H,4,6-7,9,11-16H2,1-3H3,(H,27,28)
InChIKeyLAJXYUVATWEIDZ-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.38
Rot. Bonds5

About 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid

4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid (PubChem CID 175854802) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid
PubChem CID175854802
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Name4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCCN1CCN(C(=O)O)CC1)C1CCCc2cccnc21
InChIInChI=1S/C22H34N4O4/c1-22(2,3)30-21(29)26(18-9-4-7-17-8-5-10-23-19(17)18)12-6-11-24-13-15-25(16-14-24)20(27)28/h5,8,10,18H,4,6-7,9,11-16H2,1-3H3,(H,27,28)
InChIKeyLAJXYUVATWEIDZ-UHFFFAOYSA-N
XLogP3.38
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[3-[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]carbamate
CID 141069479
tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate
CID 69230273
tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate
CID 170233875
tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155767293
4-[(3R)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazine-1-carboxylic acid
CID 174980342
tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate
CID 45484548
N-(2-methoxyethyl)-N-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ynamide
CID 146083735
tert-butyl N-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethyl]-N-methylcarbamate
CID 107245083
tert-butyl N-[2-(5,6,7,8-tetrahydroquinolin-8-ylamino)ethyl]carbamate
CID 86621567
tert-butyl 4-[(7S)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]piperazine-1-carboxylate
CID 67986525
tert-butyl N-[[4-[[2-(benzimidazol-1-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)carbamate
CID 22018749
benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate
CID 59176433

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid (CID 175854802) is 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N(CCCN1CCN(C(=O)O)CC1)C1CCCc2cccnc21.
What is the InChIKey of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid?
The InChIKey is LAJXYUVATWEIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-22(2,3)30-21(29)26(18-9-4-7-17-8-5-10-23-19(17)18)12-6-11-24-13-15-25(16-14-24)20(27)28/h5,8,10,18H,4,6-7,9,11-16H2,1-3H3,(H,27,28).
What are the key properties of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid?
4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid has a molecular weight of 418.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175854802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).