3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one

C37H52ClN5O4 — CID 159093600

IUPAC3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one
SMILESCC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.CC1CCN(C2CCN(C(=O)[C@H](C)Cc3ccc(O)c(Cl)c3)CC2)CC1
InChIInChI=1S/C21H31ClN2O2.C16H21N3O2/c1-15-5-9-23(10-6-15)18-7-11-24(12-8-18)21(26)16(2)13-17-3-4-20(25)19(22)14-17;1-12(20)18-9-7-14(8-10-18)19-11-6-13-4-2-3-5-15(13)17-16(19)21/h3-4,14-16,18,25H,5-13H2,1-2H3;2-5,14H,6-11H2,1H3,(H,17,21)/t16-;/m1./s1
InChIKeyKCJLTZLFIVTZJO-PKLMIRHRSA-N
MW666.31 g/mol
LogP6.03
Rot. Bonds5

About 3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one

3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 159093600) has the molecular formula C37H52ClN5O4 and a molecular weight of 666.31 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one
PubChem CID159093600
Molecular FormulaC37H52ClN5O4
Molecular Weight666.31 g/mol
Exact Mass665.37
IUPAC Name3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one
SMILESCC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.CC1CCN(C2CCN(C(=O)[C@H](C)Cc3ccc(O)c(Cl)c3)CC2)CC1
InChIInChI=1S/C21H31ClN2O2.C16H21N3O2/c1-15-5-9-23(10-6-15)18-7-11-24(12-8-18)21(26)16(2)13-17-3-4-20(25)19(22)14-17;1-12(20)18-9-7-14(8-10-18)19-11-6-13-4-2-3-5-15(13)17-16(19)21/h3-4,14-16,18,25H,5-13H2,1-2H3;2-5,14H,6-11H2,1H3,(H,17,21)/t16-;/m1./s1
InChIKeyKCJLTZLFIVTZJO-PKLMIRHRSA-N
XLogP6.03
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.31
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 161186990
(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 159778242
(2R)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 158447698
(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 161305489
[(2R)-1-[4-(4-butan-2-ylpiperazin-1-yl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 70850676
[3-(3,5-dichloro-4-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67302280
[(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143112402
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 161028782
CID 89227939
CID 89227939
[3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68675257
methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 160628360
CID 89223861
CID 89223861

Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one (CID 159093600) is 3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one is CC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.CC1CCN(C2CCN(C(=O)[C@H](C)Cc3ccc(O)c(Cl)c3)CC2)CC1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is KCJLTZLFIVTZJO-PKLMIRHRSA-N. The full InChI is InChI=1S/C21H31ClN2O2.C16H21N3O2/c1-15-5-9-23(10-6-15)18-7-11-24(12-8-18)21(26)16(2)13-17-3-4-20(25)19(22)14-17;1-12(20)18-9-7-14(8-10-18)19-11-6-13-4-2-3-5-15(13)17-16(19)21/h3-4,14-16,18,25H,5-13H2,1-2H3;2-5,14H,6-11H2,1H3,(H,17,21)/t16-;/m1./s1.
What are the key properties of 3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one?
3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 666.31 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;(2R)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 159093600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).