6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one

C21H28N2O2 — CID 143705613

IUPAC6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one
SMILESCCC12CC1C(N)CC[C@H]2C(C)Oc1cc2cc[nH]c(=O)c2cc1C
InChIInChI=1S/C21H28N2O2/c1-4-21-11-17(21)18(22)6-5-16(21)13(3)25-19-10-14-7-8-23-20(24)15(14)9-12(19)2/h7-10,13,16-18H,4-6,11,22H2,1-3H3,(H,23,24)/t13?,16-,17?,18?,21?/m0/s1
InChIKeyRFNRIPVYLQZVOQ-GSLZAFIFSA-N
MW340.47 g/mol
LogP3.76
Rot. Bonds4

About 6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one

6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one (PubChem CID 143705613) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one
PubChem CID143705613
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one
SMILESCCC12CC1C(N)CC[C@H]2C(C)Oc1cc2cc[nH]c(=O)c2cc1C
InChIInChI=1S/C21H28N2O2/c1-4-21-11-17(21)18(22)6-5-16(21)13(3)25-19-10-14-7-8-23-20(24)15(14)9-12(19)2/h7-10,13,16-18H,4-6,11,22H2,1-3H3,(H,23,24)/t13?,16-,17?,18?,21?/m0/s1
InChIKeyRFNRIPVYLQZVOQ-GSLZAFIFSA-N
XLogP3.76
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one?
The IUPAC name of 6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one (CID 143705613) is 6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one is CCC12CC1C(N)CC[C@H]2C(C)Oc1cc2cc[nH]c(=O)c2cc1C.
What is the InChIKey of 6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one?
The InChIKey is RFNRIPVYLQZVOQ-GSLZAFIFSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-4-21-11-17(21)18(22)6-5-16(21)13(3)25-19-10-14-7-8-23-20(24)15(14)9-12(19)2/h7-10,13,16-18H,4-6,11,22H2,1-3H3,(H,23,24)/t13?,16-,17?,18?,21?/m0/s1.
What are the key properties of 6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one?
6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one has a molecular weight of 340.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2R)-5-amino-1-ethyl-2-bicyclo[4.1.0]heptanyl]ethoxy]-7-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 143705613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).