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

C29H44N4O3 — CID 143188770

IUPACtert-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
SMILESCC.CC/C=C\C=C1/CN(C(=O)c2ccc(CCC(=O)OC(C)(C)C)c(C)c2)Cc2cnn(C)c2N1.[H][H]
InChIInChI=1S/C27H36N4O3.C2H6.H2/c1-7-8-9-10-23-18-31(17-22-16-28-30(6)25(22)29-23)26(33)21-12-11-20(19(2)15-21)13-14-24(32)34-27(3,4)5;1-2;/h8-12,15-16,29H,7,13-14,17-18H2,1-6H3;1-2H3;1H/b9-8-,23-10+;;
InChIKeyHRYGQVXFRCIIAK-KAMKQHPPSA-N
MW496.70 g/mol
LogP6.19
Rot. Bonds6

About 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

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 (PubChem CID 143188770) has the molecular formula C29H44N4O3 and a molecular weight of 496.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID143188770
Molecular FormulaC29H44N4O3
Molecular Weight496.70 g/mol
Exact Mass496.34
IUPAC Nametert-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
SMILESCC.CC/C=C\C=C1/CN(C(=O)c2ccc(CCC(=O)OC(C)(C)C)c(C)c2)Cc2cnn(C)c2N1.[H][H]
InChIInChI=1S/C27H36N4O3.C2H6.H2/c1-7-8-9-10-23-18-31(17-22-16-28-30(6)25(22)29-23)26(33)21-12-11-20(19(2)15-21)13-14-24(32)34-27(3,4)5;1-2;/h8-12,15-16,29H,7,13-14,17-18H2,1-6H3;1-2H3;1H/b9-8-,23-10+;;
InChIKeyHRYGQVXFRCIIAK-KAMKQHPPSA-N
XLogP6.19
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

acetylene;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]propanal
CID 143188902
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
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
tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
CID 140529784
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]propanoate
CID 86623613
tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate
CID 143189035
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
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
CID 156588583
CID 156588583
tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-[3-(4-methoxycarbonyl-2-methylphenoxy)propyl]piperidine-1-carboxylate;tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate;(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-piperidin-4-ylpropoxy)phenyl]methanone;3-methyl-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzoic acid;3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid;hydrochloride
CID 157069560
3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 154014889
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC/C=C\C=C1/CN(C(=O)c2ccc(CCC(=O)OC(C)(C)C)c(C)c2)Cc2cnn(C)c2N1.[H][H].
What is the InChIKey of 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?
The InChIKey is HRYGQVXFRCIIAK-KAMKQHPPSA-N. The full InChI is InChI=1S/C27H36N4O3.C2H6.H2/c1-7-8-9-10-23-18-31(17-22-16-28-30(6)25(22)29-23)26(33)21-12-11-20(19(2)15-21)13-14-24(32)34-27(3,4)5;1-2;/h8-12,15-16,29H,7,13-14,17-18H2,1-6H3;1-2H3;1H/b9-8-,23-10+;;.
What are the key properties of 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?
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 has a molecular weight of 496.70 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143188770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).