1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane

C35H53ClN6O3 — CID 143189008

IUPAC1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane
SMILESC/C=C(\C)Cl.C=C1/C(=C\C)Nc2c(cnn2C)CN1C(=O)c1ccc(CCC(=O)N2CCN(C(C)=O)CC2)c(C)c1.CC.CC
InChIInChI=1S/C27H34N6O3.C4H7Cl.2C2H6/c1-6-24-19(3)33(17-23-16-28-30(5)26(23)29-24)27(36)22-8-7-21(18(2)15-22)9-10-25(35)32-13-11-31(12-14-32)20(4)34;1-3-4(2)5;2*1-2/h6-8,15-16,29H,3,9-14,17H2,1-2,4-5H3;3H,1-2H3;2*1-2H3/b24-6+;4-3+;;
InChIKeyAKBOIDXEPDDGLU-VPFIZTARSA-N
MW641.30 g/mol
LogP7.04
Rot. Bonds4

About 1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane

1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane (PubChem CID 143189008) has the molecular formula C35H53ClN6O3 and a molecular weight of 641.30 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane
PubChem CID143189008
Molecular FormulaC35H53ClN6O3
Molecular Weight641.30 g/mol
Exact Mass640.39
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane
SMILESC/C=C(\C)Cl.C=C1/C(=C\C)Nc2c(cnn2C)CN1C(=O)c1ccc(CCC(=O)N2CCN(C(C)=O)CC2)c(C)c1.CC.CC
InChIInChI=1S/C27H34N6O3.C4H7Cl.2C2H6/c1-6-24-19(3)33(17-23-16-28-30(5)26(23)29-24)27(36)22-8-7-21(18(2)15-22)9-10-25(35)32-13-11-31(12-14-32)20(4)34;1-3-4(2)5;2*1-2/h6-8,15-16,29H,3,9-14,17H2,1-2,4-5H3;3H,1-2H3;2*1-2H3/b24-6+;4-3+;;
InChIKeyAKBOIDXEPDDGLU-VPFIZTARSA-N
XLogP7.04
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.30
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane with MolForge

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Related Compounds

CID 172735905
CID 172735905
1-[4-(cyclohexylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135736060
1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135736052
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135735998
3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one
CID 159112650
4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine
CID 173174212
tert-butyl 3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanoate;ethane;molecular hydrogen
CID 143188770
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one
CID 159766862
4-(2-aminoethyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135532918
[2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane
CID 137204102
N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide
CID 135736032
2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl benzoate
CID 135475402

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane (CID 143189008) is 1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane is C/C=C(\C)Cl.C=C1/C(=C\C)Nc2c(cnn2C)CN1C(=O)c1ccc(CCC(=O)N2CCN(C(C)=O)CC2)c(C)c1.CC.CC.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane?
The InChIKey is AKBOIDXEPDDGLU-VPFIZTARSA-N. The full InChI is InChI=1S/C27H34N6O3.C4H7Cl.2C2H6/c1-6-24-19(3)33(17-23-16-28-30(5)26(23)29-24)27(36)22-8-7-21(18(2)15-22)9-10-25(35)32-13-11-31(12-14-32)20(4)34;1-3-4(2)5;2*1-2/h6-8,15-16,29H,3,9-14,17H2,1-2,4-5H3;3H,1-2H3;2*1-2H3/b24-6+;4-3+;;.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane?
1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane has a molecular weight of 641.30 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane is sourced from PubChem (CID 143189008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).