6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol

C19H22ClN3O3S — CID 154934812

IUPAC6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol
SMILESO=S1(=O)CCCCN1Cc1cncc(N2CCc3cc(Cl)ccc3C2O)c1
InChIInChI=1S/C19H22ClN3O3S/c20-16-3-4-18-15(10-16)5-7-23(19(18)24)17-9-14(11-21-12-17)13-22-6-1-2-8-27(22,25)26/h3-4,9-12,19,24H,1-2,5-8,13H2
InChIKeyPMFAYEGSNPOPES-UHFFFAOYSA-N
MW407.92 g/mol
LogP2.71
Rot. Bonds3

About 6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol

6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol (PubChem CID 154934812) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol.

Molecular Properties

Compound Name6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol
PubChem CID154934812
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol
SMILESO=S1(=O)CCCCN1Cc1cncc(N2CCc3cc(Cl)ccc3C2O)c1
InChIInChI=1S/C19H22ClN3O3S/c20-16-3-4-18-15(10-16)5-7-23(19(18)24)17-9-14(11-21-12-17)13-22-6-1-2-8-27(22,25)26/h3-4,9-12,19,24H,1-2,5-8,13H2
InChIKeyPMFAYEGSNPOPES-UHFFFAOYSA-N
XLogP2.71
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol with MolForge

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Related Compounds

6-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol
CID 154934896
2-[(4-fluorophenyl)methyl]thiazinane 1,1-dioxide
CID 82130195
4-[(1,1-dioxothiazinan-2-yl)methyl]aniline
CID 83824828
2-[(4-chloro-2-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 79255737
6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline
CID 142721207
[5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-2-fluorophenyl]methanamine
CID 107878764
6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 86685970
2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 22960498
4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol
CID 116816644
sodium;3-bromo-5-(chloromethyl)pyridine;2-[(5-bromo-3-pyridinyl)methyl]-1,2-thiazolidine 1,1-dioxide;hydride;1,2-thiazolidine 1,1-dioxide
CID 158419269
2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one
CID 159556291
9-chloro-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one
CID 133058992

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol?
The IUPAC name of 6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol (CID 154934812) is 6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol.
What is the SMILES notation for 6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol?
The canonical SMILES for 6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol is O=S1(=O)CCCCN1Cc1cncc(N2CCc3cc(Cl)ccc3C2O)c1.
What is the InChIKey of 6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol?
The InChIKey is PMFAYEGSNPOPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c20-16-3-4-18-15(10-16)5-7-23(19(18)24)17-9-14(11-21-12-17)13-22-6-1-2-8-27(22,25)26/h3-4,9-12,19,24H,1-2,5-8,13H2.
What are the key properties of 6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol?
6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol has a molecular weight of 407.92 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-[(1,1-dioxothiazinan-2-yl)methyl]-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-1-ol is sourced from PubChem (CID 154934812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).