6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one

C25H27ClN2O2 — CID 67075509

IUPAC6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one
SMILESCCC(N)[C@]1(c2ccccc2)C[C@H]2C[C@H]1CC2Oc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C25H27ClN2O2/c1-2-23(27)25(17-6-4-3-5-7-17)14-16-10-18(25)12-21(16)30-22-11-15-8-9-28-24(29)19(15)13-20(22)26/h3-9,11,13,16,18,21,23H,2,10,12,14,27H2,1H3,(H,28,29)/t16-,18+,21?,23?,25+/m1/s1
InChIKeyCYVRLWCXEBEXLQ-FITPLRAXSA-N
MW422.96 g/mol
LogP5.03
Rot. Bonds5

About 6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one

6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one (PubChem CID 67075509) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one
PubChem CID67075509
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Name6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one
SMILESCCC(N)[C@]1(c2ccccc2)C[C@H]2C[C@H]1CC2Oc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C25H27ClN2O2/c1-2-23(27)25(17-6-4-3-5-7-17)14-16-10-18(25)12-21(16)30-22-11-15-8-9-28-24(29)19(15)13-20(22)26/h3-9,11,13,16,18,21,23H,2,10,12,14,27H2,1H3,(H,28,29)/t16-,18+,21?,23?,25+/m1/s1
InChIKeyCYVRLWCXEBEXLQ-FITPLRAXSA-N
XLogP5.03
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one (CID 67075509) is 6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one is CCC(N)[C@]1(c2ccccc2)C[C@H]2C[C@H]1CC2Oc1cc2cc[nH]c(=O)c2cc1Cl.
What is the InChIKey of 6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one?
The InChIKey is CYVRLWCXEBEXLQ-FITPLRAXSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-2-23(27)25(17-6-4-3-5-7-17)14-16-10-18(25)12-21(16)30-22-11-15-8-9-28-24(29)19(15)13-20(22)26/h3-9,11,13,16,18,21,23H,2,10,12,14,27H2,1H3,(H,28,29)/t16-,18+,21?,23?,25+/m1/s1.
What are the key properties of 6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one?
6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one has a molecular weight of 422.96 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,4S,5R)-5-(1-aminopropyl)-5-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 67075509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).