3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide

C21H24ClN3O2 — CID 3701022

IUPAC3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
SMILESCC(C)(C)NC(=O)C1Cc2ccccc2CN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H24ClN3O2/c1-21(2,3)24-19(26)18-11-14-7-4-5-8-15(14)13-25(18)20(27)23-17-10-6-9-16(22)12-17/h4-10,12,18H,11,13H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyUYWCDCYJWXJGDW-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.21
Rot. Bonds2

About 3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide

3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide (PubChem CID 3701022) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide.

Molecular Properties

Compound Name3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
PubChem CID3701022
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
SMILESCC(C)(C)NC(=O)C1Cc2ccccc2CN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H24ClN3O2/c1-21(2,3)24-19(26)18-11-14-7-4-5-8-15(14)13-25(18)20(27)23-17-10-6-9-16(22)12-17/h4-10,12,18H,11,13H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyUYWCDCYJWXJGDW-UHFFFAOYSA-N
XLogP4.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The IUPAC name of 3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide (CID 3701022) is 3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide.
What is the SMILES notation for 3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The canonical SMILES for 3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide is CC(C)(C)NC(=O)C1Cc2ccccc2CN1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The InChIKey is UYWCDCYJWXJGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-21(2,3)24-19(26)18-11-14-7-4-5-8-15(14)13-25(18)20(27)23-17-10-6-9-16(22)12-17/h4-10,12,18H,11,13H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of 3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide has a molecular weight of 385.90 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-tert-butyl-2-N-(3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide is sourced from PubChem (CID 3701022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).