ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate

C25H31N3O3 — CID 20907559

IUPACethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC(CN3CCc4ccccc4C3)CC2)cc1
InChIInChI=1S/C25H31N3O3/c1-2-31-24(29)21-7-9-23(10-8-21)26-25(30)28-15-11-19(12-16-28)17-27-14-13-20-5-3-4-6-22(20)18-27/h3-10,19H,2,11-18H2,1H3,(H,26,30)
InChIKeyLMBWMDCBBNSTPN-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.17
Rot. Bonds5

About ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate

ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate (PubChem CID 20907559) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate
PubChem CID20907559
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nameethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC(CN3CCc4ccccc4C3)CC2)cc1
InChIInChI=1S/C25H31N3O3/c1-2-31-24(29)21-7-9-23(10-8-21)26-25(30)28-15-11-19(12-16-28)17-27-14-13-20-5-3-4-6-22(20)18-27/h3-10,19H,2,11-18H2,1H3,(H,26,30)
InChIKeyLMBWMDCBBNSTPN-UHFFFAOYSA-N
XLogP4.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide
CID 6625961
ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 6625829
ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92770835
ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate
CID 3797605
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
ethyl N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]carbamate
CID 27659678
4-(azepan-1-ylmethyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 20907581
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
CID 15181465
ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate
CID 3516952

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate (CID 20907559) is ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCC(CN3CCc4ccccc4C3)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate?
The InChIKey is LMBWMDCBBNSTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-2-31-24(29)21-7-9-23(10-8-21)26-25(30)28-15-11-19(12-16-28)17-27-14-13-20-5-3-4-6-22(20)18-27/h3-10,19H,2,11-18H2,1H3,(H,26,30).
What are the key properties of ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate?
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate has a molecular weight of 421.54 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 20907559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).