(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H30N4O2S — CID 170011579

IUPAC(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCN1CC2CCC(C1)N2C(=O)N1CCc2cc(S)cc([C@@H]3COCCN3)c2C1
InChIInChI=1S/C21H30N4O2S/c1-23-10-15-2-3-16(11-23)25(15)21(26)24-6-4-14-8-17(28)9-18(19(14)12-24)20-13-27-7-5-22-20/h8-9,15-16,20,22,28H,2-7,10-13H2,1H3/t15?,16?,20-/m0/s1
InChIKeyMRVQQVAHMJSJSU-PMTKGXAQSA-N
MW402.56 g/mol
LogP1.89
Rot. Bonds1

About (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 170011579) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID170011579
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCN1CC2CCC(C1)N2C(=O)N1CCc2cc(S)cc([C@@H]3COCCN3)c2C1
InChIInChI=1S/C21H30N4O2S/c1-23-10-15-2-3-16(11-23)25(15)21(26)24-6-4-14-8-17(28)9-18(19(14)12-24)20-13-27-7-5-22-20/h8-9,15-16,20,22,28H,2-7,10-13H2,1H3/t15?,16?,20-/m0/s1
InChIKeyMRVQQVAHMJSJSU-PMTKGXAQSA-N
XLogP1.89
TPSA48.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 170011579) is (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CN1CC2CCC(C1)N2C(=O)N1CCc2cc(S)cc([C@@H]3COCCN3)c2C1.
What is the InChIKey of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is MRVQQVAHMJSJSU-PMTKGXAQSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-23-10-15-2-3-16(11-23)25(15)21(26)24-6-4-14-8-17(28)9-18(19(14)12-24)20-13-27-7-5-22-20/h8-9,15-16,20,22,28H,2-7,10-13H2,1H3/t15?,16?,20-/m0/s1.
What are the key properties of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 402.56 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[8-[(3R)-morpholin-3-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 170011579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).