tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C34H42N2O3 — CID 15546995

IUPACtert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(CCCc1ccccc1)CCCc1ccccc1
InChIInChI=1S/C34H42N2O3/c1-34(2,3)39-33(38)36-25-29-21-11-10-20-28(29)24-31(36)32(37)35-30(22-12-18-26-14-6-4-7-15-26)23-13-19-27-16-8-5-9-17-27/h4-11,14-17,20-21,30-31H,12-13,18-19,22-25H2,1-3H3,(H,35,37)/t31-/m0/s1
InChIKeyKWCMNGSJRDTDCD-HKBQPEDESA-N
MW526.72 g/mol
LogP6.88
Rot. Bonds10

About tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 15546995) has the molecular formula C34H42N2O3 and a molecular weight of 526.72 g/mol. Its IUPAC name is tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID15546995
Molecular FormulaC34H42N2O3
Molecular Weight526.72 g/mol
Exact Mass526.32
IUPAC Nametert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(CCCc1ccccc1)CCCc1ccccc1
InChIInChI=1S/C34H42N2O3/c1-34(2,3)39-33(38)36-25-29-21-11-10-20-28(29)24-31(36)32(37)35-30(22-12-18-26-14-6-4-7-15-26)23-13-19-27-16-8-5-9-17-27/h4-11,14-17,20-21,30-31H,12-13,18-19,22-25H2,1-3H3,(H,35,37)/t31-/m0/s1
InChIKeyKWCMNGSJRDTDCD-HKBQPEDESA-N
XLogP6.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(1,7-diphenylheptan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 20697323
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132
(2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 44613199
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
dimethyl (2S)-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanedioate
CID 44612802
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 41076275
tert-butyl (3R)-3-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508335
tert-butyl (3S)-3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11269421
tert-butyl 3-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4904980
3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 4912149
dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 57098291

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 15546995) is tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(CCCc1ccccc1)CCCc1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KWCMNGSJRDTDCD-HKBQPEDESA-N. The full InChI is InChI=1S/C34H42N2O3/c1-34(2,3)39-33(38)36-25-29-21-11-10-20-28(29)24-31(36)32(37)35-30(22-12-18-26-14-6-4-7-15-26)23-13-19-27-16-8-5-9-17-27/h4-11,14-17,20-21,30-31H,12-13,18-19,22-25H2,1-3H3,(H,35,37)/t31-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 526.72 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 15546995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).