1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one

C20H24N2O3S — CID 144982871

IUPAC1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one
SMILESCc1c(NCC2CCCO2)cc(=O)n2c1-c1cc(OCS)ccc1CC2
InChIInChI=1S/C20H24N2O3S/c1-13-18(21-11-16-3-2-8-24-16)10-19(23)22-7-6-14-4-5-15(25-12-26)9-17(14)20(13)22/h4-5,9-10,16,21,26H,2-3,6-8,11-12H2,1H3
InChIKeyPWPINGDSQDZLOL-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.24
Rot. Bonds5

About 1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one

1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one (PubChem CID 144982871) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one.

Molecular Properties

Compound Name1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one
PubChem CID144982871
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one
SMILESCc1c(NCC2CCCO2)cc(=O)n2c1-c1cc(OCS)ccc1CC2
InChIInChI=1S/C20H24N2O3S/c1-13-18(21-11-16-3-2-8-24-16)10-19(23)22-7-6-14-4-5-15(25-12-26)9-17(14)20(13)22/h4-5,9-10,16,21,26H,2-3,6-8,11-12H2,1H3
InChIKeyPWPINGDSQDZLOL-UHFFFAOYSA-N
XLogP3.24
TPSA52.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118610020
9-hydroxy-1-methyl-4-(oxan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122650468
1-methyl-4-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641939
9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122650348
2-methyl-N-(oxolan-2-ylmethyl)-4-propan-2-yloxyaniline
CID 82836058
8,9-dimethoxy-1-methyl-2-(oxan-2-ylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118610055
8,9-dimethoxy-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118615118
9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641932
9-(2,2-difluoroethoxy)-10-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118609845
9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-10-(2,2,2-trifluoroethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118609785
10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118609797
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one?
The IUPAC name of 1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one (CID 144982871) is 1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one.
What is the SMILES notation for 1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one?
The canonical SMILES for 1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one is Cc1c(NCC2CCCO2)cc(=O)n2c1-c1cc(OCS)ccc1CC2.
What is the InChIKey of 1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one?
The InChIKey is PWPINGDSQDZLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-13-18(21-11-16-3-2-8-24-16)10-19(23)22-7-6-14-4-5-15(25-12-26)9-17(14)20(13)22/h4-5,9-10,16,21,26H,2-3,6-8,11-12H2,1H3.
What are the key properties of 1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one?
1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one has a molecular weight of 372.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one is sourced from PubChem (CID 144982871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).