1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea

C28H33N5O — CID 55766918

IUPAC1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCc1ccc(N2CCc3ccccc3C2)nc1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C28H33N5O/c34-28(31-20-26(32-15-6-7-16-32)24-9-2-1-3-10-24)30-19-22-12-13-27(29-18-22)33-17-14-23-8-4-5-11-25(23)21-33/h1-5,8-13,18,26H,6-7,14-17,19-21H2,(H2,30,31,34)
InChIKeyVEZKSUBGNLOUEF-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.28
Rot. Bonds7

About 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea

1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea (PubChem CID 55766918) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
PubChem CID55766918
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCc1ccc(N2CCc3ccccc3C2)nc1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C28H33N5O/c34-28(31-20-26(32-15-6-7-16-32)24-9-2-1-3-10-24)30-19-22-12-13-27(29-18-22)33-17-14-23-8-4-5-11-25(23)21-33/h1-5,8-13,18,26H,6-7,14-17,19-21H2,(H2,30,31,34)
InChIKeyVEZKSUBGNLOUEF-UHFFFAOYSA-N
XLogP4.28
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea with MolForge

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Related Compounds

1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea
CID 55799147
2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylcarbamoylamino]-N,2-diphenylacetamide
CID 55912415
1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea
CID 87005106
1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55739594
N-[2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 55858511
N-[2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylcarbamoylamino]ethyl]furan-2-carboxamide
CID 55792843
1-[(4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 46555638
3-amino-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]pyrazine-2-carboxamide
CID 47059036
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea
CID 60546666
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 55801483
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 55801262
1-(benzenesulfonyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]piperidine-3-carboxamide
CID 55801257

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea (CID 55766918) is 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea is O=C(NCc1ccc(N2CCc3ccccc3C2)nc1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is VEZKSUBGNLOUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c34-28(31-20-26(32-15-6-7-16-32)24-9-2-1-3-10-24)30-19-22-12-13-27(29-18-22)33-17-14-23-8-4-5-11-25(23)21-33/h1-5,8-13,18,26H,6-7,14-17,19-21H2,(H2,30,31,34).
What are the key properties of 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 455.61 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 55766918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).