tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C41H60N4O4 — CID 146373854

IUPACtert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3c2CC(CN(CC2CCCCC2)[C@H]2CCCc4cccnc42)N(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C41H60N4O4/c1-40(2,3)48-38(46)43-23-20-30(21-24-43)34-18-10-16-32-27-45(39(47)49-41(4,5)6)33(25-35(32)34)28-44(26-29-13-8-7-9-14-29)36-19-11-15-31-17-12-22-42-37(31)36/h10,12,16-18,22,29-30,33,36H,7-9,11,13-15,19-21,23-28H2,1-6H3/t33?,36-/m0/s1
InChIKeyGJHRPIKYLXOTOG-CRGCAJGSSA-N
MW672.96 g/mol
LogP8.82
Rot. Bonds6

About tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146373854) has the molecular formula C41H60N4O4 and a molecular weight of 672.96 g/mol. Its IUPAC name is tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146373854
Molecular FormulaC41H60N4O4
Molecular Weight672.96 g/mol
Exact Mass672.46
IUPAC Nametert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3c2CC(CN(CC2CCCCC2)[C@H]2CCCc4cccnc42)N(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C41H60N4O4/c1-40(2,3)48-38(46)43-23-20-30(21-24-43)34-18-10-16-32-27-45(39(47)49-41(4,5)6)33(25-35(32)34)28-44(26-29-13-8-7-9-14-29)36-19-11-15-31-17-12-22-42-37(31)36/h10,12,16-18,22,29-30,33,36H,7-9,11,13-15,19-21,23-28H2,1-6H3/t33?,36-/m0/s1
InChIKeyGJHRPIKYLXOTOG-CRGCAJGSSA-N
XLogP8.82
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.96
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl (3R)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-thiomorpholin-4-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146398904
tert-butyl (3R)-3-[[[(E)-4-(oxan-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142416818
tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(oxetan-3-yl)piperazine
CID 161244454
5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 135313781
tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate
CID 45484548
tert-butyl 4-[2-[[benzyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3-methylbenzimidazol-4-yl]piperazine-1-carboxylate
CID 69230273
3-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 135313956
tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine
CID 158477187
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
tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 69247568
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146373854) is tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc3c2CC(CN(CC2CCCCC2)[C@H]2CCCc4cccnc42)N(C(=O)OC(C)(C)C)C3)CC1.
What is the InChIKey of tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GJHRPIKYLXOTOG-CRGCAJGSSA-N. The full InChI is InChI=1S/C41H60N4O4/c1-40(2,3)48-38(46)43-23-20-30(21-24-43)34-18-10-16-32-27-45(39(47)49-41(4,5)6)33(25-35(32)34)28-44(26-29-13-8-7-9-14-29)36-19-11-15-31-17-12-22-42-37(31)36/h10,12,16-18,22,29-30,33,36H,7-9,11,13-15,19-21,23-28H2,1-6H3/t33?,36-/m0/s1.
What are the key properties of tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 672.96 g/mol, XLogP of 8.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[cyclohexylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146373854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).