7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H25ClN4O — CID 100881292

IUPAC7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCN1CCN(C)[C@@H](CNC(=O)N2CCc3ccc(Cl)cc3C2)C1
InChIInChI=1S/C17H25ClN4O/c1-20-7-8-21(2)16(12-20)10-19-17(23)22-6-5-13-3-4-15(18)9-14(13)11-22/h3-4,9,16H,5-8,10-12H2,1-2H3,(H,19,23)/t16-/m0/s1
InChIKeyUSHRLCNTHJHLFZ-INIZCTEOSA-N
MW336.87 g/mol
LogP1.65
Rot. Bonds2

About 7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 100881292) has the molecular formula C17H25ClN4O and a molecular weight of 336.87 g/mol. Its IUPAC name is 7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID100881292
Molecular FormulaC17H25ClN4O
Molecular Weight336.87 g/mol
Exact Mass336.17
IUPAC Name7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCN1CCN(C)[C@@H](CNC(=O)N2CCc3ccc(Cl)cc3C2)C1
InChIInChI=1S/C17H25ClN4O/c1-20-7-8-21(2)16(12-20)10-19-17(23)22-6-5-13-3-4-15(18)9-14(13)11-22/h3-4,9,16H,5-8,10-12H2,1-2H3,(H,19,23)/t16-/m0/s1
InChIKeyUSHRLCNTHJHLFZ-INIZCTEOSA-N
XLogP1.65
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 100881292) is 7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CN1CCN(C)[C@@H](CNC(=O)N2CCc3ccc(Cl)cc3C2)C1.
What is the InChIKey of 7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is USHRLCNTHJHLFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25ClN4O/c1-20-7-8-21(2)16(12-20)10-19-17(23)22-6-5-13-3-4-15(18)9-14(13)11-22/h3-4,9,16H,5-8,10-12H2,1-2H3,(H,19,23)/t16-/m0/s1.
What are the key properties of 7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 336.87 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 100881292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).