tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H27N3O5 — CID 6733132

IUPACtert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)NNC(=O)OCc1ccccc1
InChIInChI=1S/C23H27N3O5/c1-23(2,3)31-22(29)26-14-18-12-8-7-11-17(18)13-19(26)20(27)24-25-21(28)30-15-16-9-5-4-6-10-16/h4-12,19H,13-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeySJFJCWJJTVLMIF-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 6733132) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID6733132
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Nametert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)NNC(=O)OCc1ccccc1
InChIInChI=1S/C23H27N3O5/c1-23(2,3)31-22(29)26-14-18-12-8-7-11-17(18)13-19(26)20(27)24-25-21(28)30-15-16-9-5-4-6-10-16/h4-12,19H,13-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeySJFJCWJJTVLMIF-UHFFFAOYSA-N
XLogP3.31
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15546995
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
tert-butyl (3S)-3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11269421
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
benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 1118332
tert-butyl 2-oxo-2-[(2S)-2-(phenylmethoxycarbonylaminocarbamoyl)pyrrolidin-1-yl]acetate
CID 46211356
tert-butyl 3-(pyridin-3-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733317
tert-butyl (3R)-3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126342484
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
tert-butyl 3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 158456907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 6733132) is tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)NNC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SJFJCWJJTVLMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-23(2,3)31-22(29)26-14-18-12-8-7-11-17(18)13-19(26)20(27)24-25-21(28)30-15-16-9-5-4-6-10-16/h4-12,19H,13-15H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 6733132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).