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

C22H21ClN4O2 — CID 167855631

IUPAC(4R)-6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](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)/t19-/m0/s1
InChIKeyBNHZFFZRNBJNJB-IBGZPJMESA-N
MW408.89 g/mol
LogP3.17
Rot. Bonds4

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

(4R)-6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 167855631) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is (4R)-6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name(4R)-6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID167855631
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name(4R)-6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](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)/t19-/m0/s1
InChIKeyBNHZFFZRNBJNJB-IBGZPJMESA-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

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

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Related Compounds

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11654739
3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270887
3-amino-2-(3-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031252
MAT-POS-e194df51-1
CID 156906151
MAT-POS-61f37a1a-5
CID 156906249
MAT-POS-ec6d90b7-5
CID 156906278
MAT-POS-64942dd0-3
CID 156906282
EDJ-MED-d1555997-1
CID 156906283
JIN-POS-6dc588a4-13
CID 156906375
ALP-UNI-8d415491-6
CID 156906423
2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
CID 156906712
RAL-THA-2d450e86-14
CID 156906720

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of (4R)-6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 167855631) is (4R)-6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for (4R)-6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for (4R)-6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1.
What is the InChIKey of (4R)-6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is BNHZFFZRNBJNJB-IBGZPJMESA-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)/t19-/m0/s1.
What are the key properties of (4R)-6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
(4R)-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 (4R)-6-chloro-N-isoquinolin-4-yl-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 167855631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).