6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide

C20H17ClN4O2 — CID 156906432

IUPAC6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide
SMILESNC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C20H17ClN4O2/c21-14-6-5-13-10-25(20(22)27)11-17(16(13)7-14)19(26)24-18-9-23-8-12-3-1-2-4-15(12)18/h1-9,17H,10-11H2,(H2,22,27)(H,24,26)
InChIKeyPVUJOYSOOMMEIC-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.50
Rot. Bonds2

About 6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide

6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide (PubChem CID 156906432) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide
PubChem CID156906432
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide
SMILESNC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C20H17ClN4O2/c21-14-6-5-13-10-25(20(22)27)11-17(16(13)7-14)19(26)24-18-9-23-8-12-3-1-2-4-15(12)18/h1-9,17H,10-11H2,(H2,22,27)(H,24,26)
InChIKeyPVUJOYSOOMMEIC-UHFFFAOYSA-N
XLogP3.50
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide?
The IUPAC name of 6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide (CID 156906432) is 6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide.
What is the SMILES notation for 6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide?
The canonical SMILES for 6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide is NC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1.
What is the InChIKey of 6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide?
The InChIKey is PVUJOYSOOMMEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c21-14-6-5-13-10-25(20(22)27)11-17(16(13)7-14)19(26)24-18-9-23-8-12-3-1-2-4-15(12)18/h1-9,17H,10-11H2,(H2,22,27)(H,24,26).
What are the key properties of 6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide?
6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide has a molecular weight of 380.84 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide is sourced from PubChem (CID 156906432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).