[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone

C27H32N4O — CID 92876993

IUPAC[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3cnc(N4CCCCC4)c4ccccc34)C[C@@H]2C)c1
InChIInChI=1S/C27H32N4O/c1-20-9-8-10-22(17-20)31-16-15-30(19-21(31)2)27(32)25-18-28-26(29-13-6-3-7-14-29)24-12-5-4-11-23(24)25/h4-5,8-12,17-18,21H,3,6-7,13-16,19H2,1-2H3/t21-/m0/s1
InChIKeyWBLYDUVBKOPTNI-NRFANRHFSA-N
MW428.58 g/mol
LogP4.88
Rot. Bonds3

About [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone

[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone (PubChem CID 92876993) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone
PubChem CID92876993
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3cnc(N4CCCCC4)c4ccccc34)C[C@@H]2C)c1
InChIInChI=1S/C27H32N4O/c1-20-9-8-10-22(17-20)31-16-15-30(19-21(31)2)27(32)25-18-28-26(29-13-6-3-7-14-29)24-12-5-4-11-23(24)25/h4-5,8-12,17-18,21H,3,6-7,13-16,19H2,1-2H3/t21-/m0/s1
InChIKeyWBLYDUVBKOPTNI-NRFANRHFSA-N
XLogP4.88
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone with MolForge

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Related Compounds

[2-[4-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1,3-oxazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 95090568
[2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1,3-oxazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 95090567
(4-methylpiperazin-1-yl)-(1-pyrrolidin-1-ylisoquinolin-4-yl)methanone
CID 46360427
1H-indazol-4-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 166207018
[2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 23736025
N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360419
3-methyl-6-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 95075781
3-methyl-6-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 53094508
[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 92875746
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 59382198
[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 20882966
[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 92882193

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone?
The IUPAC name of [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone (CID 92876993) is [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone.
What is the SMILES notation for [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone?
The canonical SMILES for [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone is Cc1cccc(N2CCN(C(=O)c3cnc(N4CCCCC4)c4ccccc34)C[C@@H]2C)c1.
What is the InChIKey of [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone?
The InChIKey is WBLYDUVBKOPTNI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N4O/c1-20-9-8-10-22(17-20)31-16-15-30(19-21(31)2)27(32)25-18-28-26(29-13-6-3-7-14-29)24-12-5-4-11-23(24)25/h4-5,8-12,17-18,21H,3,6-7,13-16,19H2,1-2H3/t21-/m0/s1.
What are the key properties of [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone?
[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone has a molecular weight of 428.58 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone is sourced from PubChem (CID 92876993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).