tert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane

C37H55N7O4 — CID 177318433

IUPACtert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane
SMILESCC.CNC(=O)CCN(C=O)c1nn(C)c2cc(N3CCN(CC4CCC(c5ccc(NC(=O)OC(C)(C)C)cc5)CC4)CC3)ccc12
InChIInChI=1S/C35H49N7O4.C2H6/c1-35(2,3)46-34(45)37-28-12-10-27(11-13-28)26-8-6-25(7-9-26)23-40-18-20-41(21-19-40)29-14-15-30-31(22-29)39(5)38-33(30)42(24-43)17-16-32(44)36-4;1-2/h10-15,22,24-26H,6-9,16-21,23H2,1-5H3,(H,36,44)(H,37,45);1-2H3
InChIKeyCMGFQAVHINXMMD-UHFFFAOYSA-N
MW661.89 g/mol
LogP6.14
Rot. Bonds10

About tert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane

tert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane (PubChem CID 177318433) has the molecular formula C37H55N7O4 and a molecular weight of 661.89 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane
PubChem CID177318433
Molecular FormulaC37H55N7O4
Molecular Weight661.89 g/mol
Exact Mass661.43
IUPAC Nametert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane
SMILESCC.CNC(=O)CCN(C=O)c1nn(C)c2cc(N3CCN(CC4CCC(c5ccc(NC(=O)OC(C)(C)C)cc5)CC4)CC3)ccc12
InChIInChI=1S/C35H49N7O4.C2H6/c1-35(2,3)46-34(45)37-28-12-10-27(11-13-28)26-8-6-25(7-9-26)23-40-18-20-41(21-19-40)29-14-15-30-31(22-29)39(5)38-33(30)42(24-43)17-16-32(44)36-4;1-2/h10-15,22,24-26H,6-9,16-21,23H2,1-5H3,(H,36,44)(H,37,45);1-2H3
InChIKeyCMGFQAVHINXMMD-UHFFFAOYSA-N
XLogP6.14
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.89
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate
CID 177198205
tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate
CID 177160946
1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide
CID 177318615
2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid
CID 166168025
tert-butyl 4-(1,3-dimethylindazol-6-yl)-2-methylpiperazine-1-carboxylate
CID 69105426
ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid
CID 156799215
tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate
CID 112984580
tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine
CID 161481622
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
CID 177318406
tert-butyl 2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 175984559
tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate
CID 112984524
tert-butyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]-1,4-diazepane-1-carboxylate
CID 170432913

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane (CID 177318433) is tert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane is CC.CNC(=O)CCN(C=O)c1nn(C)c2cc(N3CCN(CC4CCC(c5ccc(NC(=O)OC(C)(C)C)cc5)CC4)CC3)ccc12.
What is the InChIKey of tert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane?
The InChIKey is CMGFQAVHINXMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O4.C2H6/c1-35(2,3)46-34(45)37-28-12-10-27(11-13-28)26-8-6-25(7-9-26)23-40-18-20-41(21-19-40)29-14-15-30-31(22-29)39(5)38-33(30)42(24-43)17-16-32(44)36-4;1-2/h10-15,22,24-26H,6-9,16-21,23H2,1-5H3,(H,36,44)(H,37,45);1-2H3.
What are the key properties of tert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane?
tert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane has a molecular weight of 661.89 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[4-[3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperazin-1-yl]methyl]cyclohexyl]phenyl]carbamate;ethane is sourced from PubChem (CID 177318433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).