1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea

C24H26ClN3O2 — CID 25263543

IUPAC1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2ccc(Cl)cc2O1
InChIInChI=1S/C24H26ClN3O2/c1-4-24(5-2)13-21(18-10-9-17(25)12-22(18)30-24)28-23(29)27-20-8-6-7-16-14-26-15(3)11-19(16)20/h6-12,14,21H,4-5,13H2,1-3H3,(H2,27,28,29)/t21-/m1/s1
InChIKeyPETMJQMEMLSBKV-OAQYLSRUSA-N
MW423.94 g/mol
LogP6.40
Rot. Bonds4

About 1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea

1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea (PubChem CID 25263543) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
PubChem CID25263543
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2ccc(Cl)cc2O1
InChIInChI=1S/C24H26ClN3O2/c1-4-24(5-2)13-21(18-10-9-17(25)12-22(18)30-24)28-23(29)27-20-8-6-7-16-14-26-15(3)11-19(16)20/h6-12,14,21H,4-5,13H2,1-3H3,(H2,27,28,29)/t21-/m1/s1
InChIKeyPETMJQMEMLSBKV-OAQYLSRUSA-N
XLogP6.40
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
The IUPAC name of 1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea (CID 25263543) is 1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
The canonical SMILES for 1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea is CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnc(C)cc23)c2ccc(Cl)cc2O1.
What is the InChIKey of 1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
The InChIKey is PETMJQMEMLSBKV-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-4-24(5-2)13-21(18-10-9-17(25)12-22(18)30-24)28-23(29)27-20-8-6-7-16-14-26-15(3)11-19(16)20/h6-12,14,21H,4-5,13H2,1-3H3,(H2,27,28,29)/t21-/m1/s1.
What are the key properties of 1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea has a molecular weight of 423.94 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea is sourced from PubChem (CID 25263543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).