1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea

C29H29N3O3 — CID 10254025

IUPAC1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
SMILESCOc1cc2c(cc1OC)C(Cc1ccccc1)C(NC(=O)Nc1cccc3cnccc13)CC2
InChIInChI=1S/C29H29N3O3/c1-34-27-16-20-11-12-26(24(23(20)17-28(27)35-2)15-19-7-4-3-5-8-19)32-29(33)31-25-10-6-9-21-18-30-14-13-22(21)25/h3-10,13-14,16-18,24,26H,11-12,15H2,1-2H3,(H2,31,32,33)
InChIKeyMQYUBTNIICFEKB-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.71
Rot. Bonds6

About 1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea

1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea (PubChem CID 10254025) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
PubChem CID10254025
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
SMILESCOc1cc2c(cc1OC)C(Cc1ccccc1)C(NC(=O)Nc1cccc3cnccc13)CC2
InChIInChI=1S/C29H29N3O3/c1-34-27-16-20-11-12-26(24(23(20)17-28(27)35-2)15-19-7-4-3-5-8-19)32-29(33)31-25-10-6-9-21-18-30-14-13-22(21)25/h3-10,13-14,16-18,24,26H,11-12,15H2,1-2H3,(H2,31,32,33)
InChIKeyMQYUBTNIICFEKB-UHFFFAOYSA-N
XLogP5.71
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
The IUPAC name of 1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea (CID 10254025) is 1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea is COc1cc2c(cc1OC)C(Cc1ccccc1)C(NC(=O)Nc1cccc3cnccc13)CC2.
What is the InChIKey of 1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
The InChIKey is MQYUBTNIICFEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-34-27-16-20-11-12-26(24(23(20)17-28(27)35-2)15-19-7-4-3-5-8-19)32-29(33)31-25-10-6-9-21-18-30-14-13-22(21)25/h3-10,13-14,16-18,24,26H,11-12,15H2,1-2H3,(H2,31,32,33).
What are the key properties of 1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea has a molecular weight of 467.57 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea is sourced from PubChem (CID 10254025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).