10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one

C28H35N3O3S — CID 145396084

IUPAC10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one
SMILESCNCCC(Oc1ccc(CC2CCC(=O)c3cnc(OC)cc3N(C)CC2)cc1)c1cccs1
InChIInChI=1S/C28H35N3O3S/c1-29-14-12-26(27-5-4-16-35-27)34-22-9-6-20(7-10-22)17-21-8-11-25(32)23-19-30-28(33-3)18-24(23)31(2)15-13-21/h4-7,9-10,16,18-19,21,26,29H,8,11-15,17H2,1-3H3
InChIKeyXTYCCGZRXCNPLI-UHFFFAOYSA-N
MW493.67 g/mol
LogP5.54
Rot. Bonds9

About 10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one

10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one (PubChem CID 145396084) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is 10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one.

Molecular Properties

Compound Name10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one
PubChem CID145396084
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one
SMILESCNCCC(Oc1ccc(CC2CCC(=O)c3cnc(OC)cc3N(C)CC2)cc1)c1cccs1
InChIInChI=1S/C28H35N3O3S/c1-29-14-12-26(27-5-4-16-35-27)34-22-9-6-20(7-10-22)17-21-8-11-25(32)23-19-30-28(33-3)18-24(23)31(2)15-13-21/h4-7,9-10,16,18-19,21,26,29H,8,11-15,17H2,1-3H3
InChIKeyXTYCCGZRXCNPLI-UHFFFAOYSA-N
XLogP5.54
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-ethyl-2-methoxy-6-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
CID 159952087
3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 138560331
9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane
CID 161470173
(3R)-N-methyl-3-[3-(1-methylpiperidin-4-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 137371830
1,8-dimethyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3,8,9-tetrahydropyrido[2,3-e][1,4]diazepin-5-one
CID 166843967
2-[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethanol
CID 90229934
1,8-dimethyl-4-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 142566951
N-methyl-3-[4-(2-methylbutyl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146420156
2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane
CID 159790140
4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one
CID 142566937
1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 155071986
N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146309029

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one?
The IUPAC name of 10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one (CID 145396084) is 10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one.
What is the SMILES notation for 10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one?
The canonical SMILES for 10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one is CNCCC(Oc1ccc(CC2CCC(=O)c3cnc(OC)cc3N(C)CC2)cc1)c1cccs1.
What is the InChIKey of 10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one?
The InChIKey is XTYCCGZRXCNPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-29-14-12-26(27-5-4-16-35-27)34-22-9-6-20(7-10-22)17-21-8-11-25(32)23-19-30-28(33-3)18-24(23)31(2)15-13-21/h4-7,9-10,16,18-19,21,26,29H,8,11-15,17H2,1-3H3.
What are the key properties of 10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one?
10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one has a molecular weight of 493.67 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one is sourced from PubChem (CID 145396084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).