tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H37N3O4 — CID 4900941

IUPACtert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(NC(=O)C2CCN(C(=O)C3Cc4ccccc4CN3C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C29H37N3O4/c1-19-10-11-24(16-20(19)2)30-26(33)21-12-14-31(15-13-21)27(34)25-17-22-8-6-7-9-23(22)18-32(25)28(35)36-29(3,4)5/h6-11,16,21,25H,12-15,17-18H2,1-5H3,(H,30,33)
InChIKeyCECPQNYFXPMBOQ-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.84
Rot. Bonds3

About tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 4900941) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID4900941
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Nametert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(NC(=O)C2CCN(C(=O)C3Cc4ccccc4CN3C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C29H37N3O4/c1-19-10-11-24(16-20(19)2)30-26(33)21-12-14-31(15-13-21)27(34)25-17-22-8-6-7-9-23(22)18-32(25)28(35)36-29(3,4)5/h6-11,16,21,25H,12-15,17-18H2,1-5H3,(H,30,33)
InChIKeyCECPQNYFXPMBOQ-UHFFFAOYSA-N
XLogP4.84
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298
tert-butyl 3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141282430
tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508284
tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70814946
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
N-(3,4-dimethylphenyl)-1-methylpiperidine-4-carboxamide
CID 95968051
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4908970
N-(3,4-dimethylphenyl)-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 113006448

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 4900941) is tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(NC(=O)C2CCN(C(=O)C3Cc4ccccc4CN3C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CECPQNYFXPMBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-19-10-11-24(16-20(19)2)30-26(33)21-12-14-31(15-13-21)27(34)25-17-22-8-6-7-9-23(22)18-32(25)28(35)36-29(3,4)5/h6-11,16,21,25H,12-15,17-18H2,1-5H3,(H,30,33).
What are the key properties of tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 491.63 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 4900941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).