methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C25H28N2O4 — CID 78861318

IUPACmethyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)C1CCCN(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H28N2O4/c1-17-9-11-18(12-10-17)23(28)26-13-5-8-21(15-26)24(29)27-16-20-7-4-3-6-19(20)14-22(27)25(30)31-2/h3-4,6-7,9-12,21-22H,5,8,13-16H2,1-2H3
InChIKeyYPLZSESRUYTZAD-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.97
Rot. Bonds3

About methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 78861318) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID78861318
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namemethyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)C1CCCN(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H28N2O4/c1-17-9-11-18(12-10-17)23(28)26-13-5-8-21(15-26)24(29)27-16-20-7-4-3-6-19(20)14-22(27)25(30)31-2/h3-4,6-7,9-12,21-22H,5,8,13-16H2,1-2H3
InChIKeyYPLZSESRUYTZAD-UHFFFAOYSA-N
XLogP2.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 47027047
1-(4-methylbenzoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine-3-carboxamide
CID 55622704
methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78837383
methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 141158539
methyl 4-benzoyl-1-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 44783658
methyl 1-(2,3-dihydro-1H-indene-2-carbonyl)piperidine-3-carboxylate
CID 112531649
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
[1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46404619
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
[4-(methylamino)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 119563251

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 78861318) is methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)C1CCCN(C(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is YPLZSESRUYTZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17-9-11-18(12-10-17)23(28)26-13-5-8-21(15-26)24(29)27-16-20-7-4-3-6-19(20)14-22(27)25(30)31-2/h3-4,6-7,9-12,21-22H,5,8,13-16H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 78861318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).