tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H29N3O4 — CID 66936050

IUPACtert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOc1ccccc1NC(=O)Nc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H29N3O4/c1-5-29-20-9-7-6-8-19(20)25-21(27)24-18-11-10-17-15-26(13-12-16(17)14-18)22(28)30-23(2,3)4/h6-11,14H,5,12-13,15H2,1-4H3,(H2,24,25,27)
InChIKeyOIGROEHEOLTOKX-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.02
Rot. Bonds4

About tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 66936050) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID66936050
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nametert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOc1ccccc1NC(=O)Nc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H29N3O4/c1-5-29-20-9-7-6-8-19(20)25-21(27)24-18-11-10-17-15-26(13-12-16(17)14-18)22(28)30-23(2,3)4/h6-11,14H,5,12-13,15H2,1-4H3,(H2,24,25,27)
InChIKeyOIGROEHEOLTOKX-UHFFFAOYSA-N
XLogP5.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 90925343
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935951
tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935732
tert-butyl 6-[(5-chloro-3-pyridinyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935912
N-(2-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 6469538
tert-butyl 7-[[2-(4-fluorophenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166201712
tert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate
CID 69450581
methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034857
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
CID 66935904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 66936050) is tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOc1ccccc1NC(=O)Nc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OIGROEHEOLTOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-5-29-20-9-7-6-8-19(20)25-21(27)24-18-11-10-17-15-26(13-12-16(17)14-18)22(28)30-23(2,3)4/h6-11,14H,5,12-13,15H2,1-4H3,(H2,24,25,27).
What are the key properties of tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66936050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).