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

C29H40N4O2S — CID 146398904

IUPACtert-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
SMILESCN(C[C@H]1Cc2c(cccc2N2CCSCC2)CN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21
InChIInChI=1S/C29H40N4O2S/c1-29(2,3)35-28(34)33-19-22-9-6-11-25(32-14-16-36-17-15-32)24(22)18-23(33)20-31(4)26-12-5-8-21-10-7-13-30-27(21)26/h6-7,9-11,13,23,26H,5,8,12,14-20H2,1-4H3/t23-,26+/m1/s1
InChIKeyYDAGJLFANLQHAT-BVAGGSTKSA-N
MW508.73 g/mol
LogP5.31
Rot. Bonds4

About 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

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 (PubChem CID 146398904) has the molecular formula C29H40N4O2S and a molecular weight of 508.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID146398904
Molecular FormulaC29H40N4O2S
Molecular Weight508.73 g/mol
Exact Mass508.29
IUPAC Nametert-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
SMILESCN(C[C@H]1Cc2c(cccc2N2CCSCC2)CN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21
InChIInChI=1S/C29H40N4O2S/c1-29(2,3)35-28(34)33-19-22-9-6-11-25(32-14-16-36-17-15-32)24(22)18-23(33)20-31(4)26-12-5-8-21-10-7-13-30-27(21)26/h6-7,9-11,13,23,26H,5,8,12,14-20H2,1-4H3/t23-,26+/m1/s1
InChIKeyYDAGJLFANLQHAT-BVAGGSTKSA-N
XLogP5.31
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.73
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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 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
(8S)-N-methyl-N-[[(3R)-2-methyl-5-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 146399138
(8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398742
(8S)-N-[[(3R)-5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-[[(3R)-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 160703903
(8S)-N-[[(3R)-5-(2,2-dimethylmorpholin-4-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 153453189
tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate
CID 45484548
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
N-methyl-N-[[(3R)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398708
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C[C@H]1Cc2c(cccc2N2CCSCC2)CN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21.
What is the InChIKey of 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?
The InChIKey is YDAGJLFANLQHAT-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H40N4O2S/c1-29(2,3)35-28(34)33-19-22-9-6-11-25(32-14-16-36-17-15-32)24(22)18-23(33)20-31(4)26-12-5-8-21-10-7-13-30-27(21)26/h6-7,9-11,13,23,26H,5,8,12,14-20H2,1-4H3/t23-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 508.73 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146398904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).