tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H37N3O6 — CID 18738161

IUPACtert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)C1)C(=O)OCC
InChIInChI=1S/C28H37N3O6/c1-6-19(26(34)36-7-2)16-29-24(32)23-9-8-13-30(18-23)25(33)21-10-11-22-17-31(14-12-20(22)15-21)27(35)37-28(3,4)5/h1,10-11,15,19,23H,7-9,12-14,16-18H2,2-5H3,(H,29,32)/t19-,23+/m0/s1
InChIKeyYLQYNIPPIFEJGR-WMZHIEFXSA-N
MW511.62 g/mol
LogP2.76
Rot. Bonds6

About tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 18738161) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID18738161
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Nametert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)C1)C(=O)OCC
InChIInChI=1S/C28H37N3O6/c1-6-19(26(34)36-7-2)16-29-24(32)23-9-8-13-30(18-23)25(33)21-10-11-22-17-31(14-12-20(22)15-21)27(35)37-28(3,4)5/h1,10-11,15,19,23H,7-9,12-14,16-18H2,2-5H3,(H,29,32)/t19-,23+/m0/s1
InChIKeyYLQYNIPPIFEJGR-WMZHIEFXSA-N
XLogP2.76
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 122489316
tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate
CID 18738194
tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-(2-phenylethoxycarbonyl)but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 18738210
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
(2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18738172
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 59315897
tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 18116301
ethyl (3S)-3-[[(2R)-2-hydroxypentyl]carbamoyl]piperidine-1-carboxylate
CID 124590693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 18738161) is tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)C1)C(=O)OCC.
What is the InChIKey of tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YLQYNIPPIFEJGR-WMZHIEFXSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-6-19(26(34)36-7-2)16-29-24(32)23-9-8-13-30(18-23)25(33)21-10-11-22-17-31(14-12-20(22)15-21)27(35)37-28(3,4)5/h1,10-11,15,19,23H,7-9,12-14,16-18H2,2-5H3,(H,29,32)/t19-,23+/m0/s1.
What are the key properties of tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 18738161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).