1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea

C27H26N4O2 — CID 10320921

IUPAC1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea
SMILESCOc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1cccnc1
InChIInChI=1S/C27H26N4O2/c1-33-21-8-9-22-19(15-21)7-10-26(24(22)14-18-4-3-12-28-16-18)31-27(32)30-25-6-2-5-20-17-29-13-11-23(20)25/h2-6,8-9,11-13,15-17,24,26H,7,10,14H2,1H3,(H2,30,31,32)
InChIKeyLNMXHEJXRPUGBT-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.10
Rot. Bonds5

About 1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea

1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea (PubChem CID 10320921) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea
PubChem CID10320921
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea
SMILESCOc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1cccnc1
InChIInChI=1S/C27H26N4O2/c1-33-21-8-9-22-19(15-21)7-10-26(24(22)14-18-4-3-12-28-16-18)31-27(32)30-25-6-2-5-20-17-29-13-11-23(20)25/h2-6,8-9,11-13,15-17,24,26H,7,10,14H2,1H3,(H2,30,31,32)
InChIKeyLNMXHEJXRPUGBT-UHFFFAOYSA-N
XLogP5.10
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea (CID 10320921) is 1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea is COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1cccnc1.
What is the InChIKey of 1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea?
The InChIKey is LNMXHEJXRPUGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-33-21-8-9-22-19(15-21)7-10-26(24(22)14-18-4-3-12-28-16-18)31-27(32)30-25-6-2-5-20-17-29-13-11-23(20)25/h2-6,8-9,11-13,15-17,24,26H,7,10,14H2,1H3,(H2,30,31,32).
What are the key properties of 1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea?
1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea has a molecular weight of 438.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea is sourced from PubChem (CID 10320921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).