1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea

C26H28N4O5 — CID 44565459

IUPAC1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc1)CC2
InChIInChI=1S/C26H28N4O5/c1-34-24-15-19-12-14-29(17-20(19)16-25(24)35-2)13-11-18-7-9-21(10-8-18)27-26(31)28-22-5-3-4-6-23(22)30(32)33/h3-10,15-16H,11-14,17H2,1-2H3,(H2,27,28,31)
InChIKeySETUYMXOMAZAIL-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.86
Rot. Bonds8

About 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea

1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea (PubChem CID 44565459) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea
PubChem CID44565459
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc1)CC2
InChIInChI=1S/C26H28N4O5/c1-34-24-15-19-12-14-29(17-20(19)16-25(24)35-2)13-11-18-7-9-21(10-8-18)27-26(31)28-22-5-3-4-6-23(22)30(32)33/h3-10,15-16H,11-14,17H2,1-2H3,(H2,27,28,31)
InChIKeySETUYMXOMAZAIL-UHFFFAOYSA-N
XLogP4.86
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea (CID 44565459) is 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc1)CC2.
What is the InChIKey of 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea?
The InChIKey is SETUYMXOMAZAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-34-24-15-19-12-14-29(17-20(19)16-25(24)35-2)13-11-18-7-9-21(10-8-18)27-26(31)28-22-5-3-4-6-23(22)30(32)33/h3-10,15-16H,11-14,17H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea?
1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea has a molecular weight of 476.53 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea is sourced from PubChem (CID 44565459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).