1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea

C31H32F2N4O3 — CID 10302615

IUPAC1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(F)c(F)c1)N(CCCNC(=O)Nc1ccnc3ccccc13)CC2
InChIInChI=1S/C31H32F2N4O3/c1-39-29-18-21-11-15-37(28(23(21)19-30(29)40-2)17-20-8-9-24(32)25(33)16-20)14-5-12-35-31(38)36-27-10-13-34-26-7-4-3-6-22(26)27/h3-4,6-10,13,16,18-19,28H,5,11-12,14-15,17H2,1-2H3,(H2,34,35,36,38)
InChIKeyUTGYUSGELCNAIM-UHFFFAOYSA-N
MW546.62 g/mol
LogP5.88
Rot. Bonds9

About 1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea

1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea (PubChem CID 10302615) has the molecular formula C31H32F2N4O3 and a molecular weight of 546.62 g/mol. Its IUPAC name is 1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea.

Molecular Properties

Compound Name1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea
PubChem CID10302615
Molecular FormulaC31H32F2N4O3
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Name1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(F)c(F)c1)N(CCCNC(=O)Nc1ccnc3ccccc13)CC2
InChIInChI=1S/C31H32F2N4O3/c1-39-29-18-21-11-15-37(28(23(21)19-30(29)40-2)17-20-8-9-24(32)25(33)16-20)14-5-12-35-31(38)36-27-10-13-34-26-7-4-3-6-22(26)27/h3-4,6-10,13,16,18-19,28H,5,11-12,14-15,17H2,1-2H3,(H2,34,35,36,38)
InChIKeyUTGYUSGELCNAIM-UHFFFAOYSA-N
XLogP5.88
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea
CID 22643342
1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
CID 10303848
1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
CID 10280617
2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl N-quinolin-4-ylcarbamate
CID 10164729
2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate
CID 10185237
1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 22643354
1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
CID 10281037
3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 126591841
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 10185596
N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742685
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(3-fluoropropoxy)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742619
N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742698

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea?
The IUPAC name of 1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea (CID 10302615) is 1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea.
What is the SMILES notation for 1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea?
The canonical SMILES for 1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea is COc1cc2c(cc1OC)C(Cc1ccc(F)c(F)c1)N(CCCNC(=O)Nc1ccnc3ccccc13)CC2.
What is the InChIKey of 1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea?
The InChIKey is UTGYUSGELCNAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O3/c1-39-29-18-21-11-15-37(28(23(21)19-30(29)40-2)17-20-8-9-24(32)25(33)16-20)14-5-12-35-31(38)36-27-10-13-34-26-7-4-3-6-22(26)27/h3-4,6-10,13,16,18-19,28H,5,11-12,14-15,17H2,1-2H3,(H2,34,35,36,38).
What are the key properties of 1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea?
1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea has a molecular weight of 546.62 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea is sourced from PubChem (CID 10302615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).