6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

C22H21ClN4O2 — CID 156906307

IUPAC6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C22H21ClN4O2/c1-24-21(28)13-27-11-15-6-7-16(23)8-18(15)19(12-27)22(29)26-20-10-25-9-14-4-2-3-5-17(14)20/h2-10,19H,11-13H2,1H3,(H,24,28)(H,26,29)
InChIKeyBNHZFFZRNBJNJB-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.17
Rot. Bonds4

About 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906307) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906307
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C22H21ClN4O2/c1-24-21(28)13-27-11-15-6-7-16(23)8-18(15)19(12-27)22(29)26-20-10-25-9-14-4-2-3-5-17(14)20/h2-10,19H,11-13H2,1H3,(H,24,28)(H,26,29)
InChIKeyBNHZFFZRNBJNJB-UHFFFAOYSA-N
XLogP3.17
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906307) is 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1.
What is the InChIKey of 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is BNHZFFZRNBJNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-24-21(28)13-27-11-15-6-7-16(23)8-18(15)19(12-27)22(29)26-20-10-25-9-14-4-2-3-5-17(14)20/h2-10,19H,11-13H2,1H3,(H,24,28)(H,26,29).
What are the key properties of 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).