ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate

C22H26N4O3 — CID 109172337

IUPACethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C(=O)N3CCc4ccccc4C3)ccn2)CC1
InChIInChI=1S/C22H26N4O3/c1-2-29-22(28)25-13-11-24(12-14-25)20-15-18(7-9-23-20)21(27)26-10-8-17-5-3-4-6-19(17)16-26/h3-7,9,15H,2,8,10-14,16H2,1H3
InChIKeySLIWCXBWGFKBNM-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.56
Rot. Bonds3

About ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate

ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 109172337) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID109172337
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Nameethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C(=O)N3CCc4ccccc4C3)ccn2)CC1
InChIInChI=1S/C22H26N4O3/c1-2-29-22(28)25-13-11-24(12-14-25)20-15-18(7-9-23-20)21(27)26-10-8-17-5-3-4-6-19(17)16-26/h3-7,9,15H,2,8,10-14,16H2,1H3
InChIKeySLIWCXBWGFKBNM-UHFFFAOYSA-N
XLogP2.56
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109121830
ethyl 4-[4-(1-phenylethylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 109170069
ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 109174336
3,4-dihydro-1H-isoquinolin-2-yl-(2-imidazol-1-yl-4-pyridinyl)methanone
CID 51085833
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 84574544
ethyl 4-[4-[(4-methoxyphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 109174338
ethyl 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylate
CID 2762483
3,4-dihydro-1H-isoquinolin-2-yl-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109154697
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
ethyl N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]carbamate
CID 27659678
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-diethylpyridine-4-carboxamide
CID 109087887

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate (CID 109172337) is ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(C(=O)N3CCc4ccccc4C3)ccn2)CC1.
What is the InChIKey of ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is SLIWCXBWGFKBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-2-29-22(28)25-13-11-24(12-14-25)20-15-18(7-9-23-20)21(27)26-10-8-17-5-3-4-6-19(17)16-26/h3-7,9,15H,2,8,10-14,16H2,1H3.
What are the key properties of ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate?
ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 109172337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).