methyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate

C20H28N2O3 — CID 53493297

IUPACmethyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C(=O)C1CCNCC1)C2C(C)C
InChIInChI=1S/C20H28N2O3/c1-13(2)18-17-5-4-16(20(24)25-3)12-15(17)8-11-22(18)19(23)14-6-9-21-10-7-14/h4-5,12-14,18,21H,6-11H2,1-3H3
InChIKeyNCMLLKNDPGWAFI-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.55
Rot. Bonds3

About methyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 53493297) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID53493297
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Namemethyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C(=O)C1CCNCC1)C2C(C)C
InChIInChI=1S/C20H28N2O3/c1-13(2)18-17-5-4-16(20(24)25-3)12-15(17)8-11-22(18)19(23)14-6-9-21-10-7-14/h4-5,12-14,18,21H,6-11H2,1-3H3
InChIKeyNCMLLKNDPGWAFI-UHFFFAOYSA-N
XLogP2.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 53493297) is methyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCN(C(=O)C1CCNCC1)C2C(C)C.
What is the InChIKey of methyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is NCMLLKNDPGWAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13(2)18-17-5-4-16(20(24)25-3)12-15(17)8-11-22(18)19(23)14-6-9-21-10-7-14/h4-5,12-14,18,21H,6-11H2,1-3H3.
What are the key properties of methyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(piperidine-4-carbonyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 53493297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).