7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one

C24H33ClN2O2 — CID 67072683

IUPAC7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one
SMILESCCC(NCC1CC1)C1(CC)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C24H33ClN2O2/c1-3-22(27-15-16-5-6-16)24(4-2)10-7-18(8-11-24)29-21-13-17-9-12-26-23(28)19(17)14-20(21)25/h9,12-14,16,18,22,27H,3-8,10-11,15H2,1-2H3,(H,26,28)
InChIKeyREWDEUZNRNUVSC-UHFFFAOYSA-N
MW416.99 g/mol
LogP5.68
Rot. Bonds8

About 7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one

7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one (PubChem CID 67072683) has the molecular formula C24H33ClN2O2 and a molecular weight of 416.99 g/mol. Its IUPAC name is 7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one
PubChem CID67072683
Molecular FormulaC24H33ClN2O2
Molecular Weight416.99 g/mol
Exact Mass416.22
IUPAC Name7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one
SMILESCCC(NCC1CC1)C1(CC)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C24H33ClN2O2/c1-3-22(27-15-16-5-6-16)24(4-2)10-7-18(8-11-24)29-21-13-17-9-12-26-23(28)19(17)14-20(21)25/h9,12-14,16,18,22,27H,3-8,10-11,15H2,1-2H3,(H,26,28)
InChIKeyREWDEUZNRNUVSC-UHFFFAOYSA-N
XLogP5.68
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.99
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one (CID 67072683) is 7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one is CCC(NCC1CC1)C1(CC)CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one?
The InChIKey is REWDEUZNRNUVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O2/c1-3-22(27-15-16-5-6-16)24(4-2)10-7-18(8-11-24)29-21-13-17-9-12-26-23(28)19(17)14-20(21)25/h9,12-14,16,18,22,27H,3-8,10-11,15H2,1-2H3,(H,26,28).
What are the key properties of 7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one?
7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one has a molecular weight of 416.99 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 67072683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).