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

C25H32N4O2S — CID 166843967

IUPAC1,8-dimethyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3,8,9-tetrahydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCCC(Oc1ccc(CN2CCN(C)C3=C(C=CC(C)N3)C2=O)cc1)c1cccs1
InChIInChI=1S/C25H32N4O2S/c1-18-6-11-21-24(27-18)28(3)14-15-29(25(21)30)17-19-7-9-20(10-8-19)31-22(12-13-26-2)23-5-4-16-32-23/h4-11,16,18,22,26-27H,12-15,17H2,1-3H3
InChIKeyWFVHAKRXGFUVOC-UHFFFAOYSA-N
MW452.62 g/mol
LogP3.51
Rot. Bonds8

About 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

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 (PubChem CID 166843967) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,8-dimethyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3,8,9-tetrahydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID166843967
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name1,8-dimethyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3,8,9-tetrahydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCCC(Oc1ccc(CN2CCN(C)C3=C(C=CC(C)N3)C2=O)cc1)c1cccs1
InChIInChI=1S/C25H32N4O2S/c1-18-6-11-21-24(27-18)28(3)14-15-29(25(21)30)17-19-7-9-20(10-8-19)31-22(12-13-26-2)23-5-4-16-32-23/h4-11,16,18,22,26-27H,12-15,17H2,1-3H3
InChIKeyWFVHAKRXGFUVOC-UHFFFAOYSA-N
XLogP3.51
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane
CID 159790140
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
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
2-[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethanol
CID 90229934
N-methyl-3-[4-(2-methylbutyl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146420156
(3R)-N-methyl-3-[3-(1-methylpiperidin-4-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 137371830
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
4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one
CID 142566937
3-[1-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperidin-4-yl]phenol
CID 138560347
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
methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
CID 155068935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCCC(Oc1ccc(CN2CCN(C)C3=C(C=CC(C)N3)C2=O)cc1)c1cccs1.
What is the InChIKey of 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?
The InChIKey is WFVHAKRXGFUVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-18-6-11-21-24(27-18)28(3)14-15-29(25(21)30)17-19-7-9-20(10-8-19)31-22(12-13-26-2)23-5-4-16-32-23/h4-11,16,18,22,26-27H,12-15,17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 452.62 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166843967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).