tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate

C36H55N7O3 — CID 166459657

IUPACtert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCC(N3CCC(N4CCc5[nH]c(N)c(/C=C(\N)c6ccccc6O)c5C4)CC3)CC2)CC1
InChIInChI=1S/C36H55N7O3/c1-36(2,3)46-35(45)42-20-18-40(19-21-42)23-25-8-10-26(11-9-25)41-15-12-27(13-16-41)43-17-14-32-30(24-43)29(34(38)39-32)22-31(37)28-6-4-5-7-33(28)44/h4-7,22,25-27,39,44H,8-21,23-24,37-38H2,1-3H3/b31-22-
InChIKeyGFIPUDZFWJVOME-VAMRJTSQSA-N
MW633.88 g/mol
LogP4.69
Rot. Bonds6

About tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate (PubChem CID 166459657) has the molecular formula C36H55N7O3 and a molecular weight of 633.88 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate
PubChem CID166459657
Molecular FormulaC36H55N7O3
Molecular Weight633.88 g/mol
Exact Mass633.44
IUPAC Nametert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCC(N3CCC(N4CCc5[nH]c(N)c(/C=C(\N)c6ccccc6O)c5C4)CC3)CC2)CC1
InChIInChI=1S/C36H55N7O3/c1-36(2,3)46-35(45)42-20-18-40(19-21-42)23-25-8-10-26(11-9-25)41-15-12-27(13-16-41)43-17-14-32-30(24-43)29(34(38)39-32)22-31(37)28-6-4-5-7-33(28)44/h4-7,22,25-27,39,44H,8-21,23-24,37-38H2,1-3H3/b31-22-
InChIKeyGFIPUDZFWJVOME-VAMRJTSQSA-N
XLogP4.69
TPSA127.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.88
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 163378117
tert-butyl 4-[3-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]azetidin-1-yl]piperidine-1-carboxylate
CID 167063481
tert-butyl 4-[(1-cyclohexylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 166459229
tert-butyl 6-[5-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166458375
tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162719606
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate
CID 163378131
tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176580703
2-[3-[[4-[4-[2-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanal;methanol
CID 166459112
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]acetic acid
CID 86722948
tert-butyl 4-[(4-hydroxycyclohex-3-en-1-yl)methyl]piperazine-1-carboxylate
CID 167242672
tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
CID 155109001

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate (CID 166459657) is tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CCC(N3CCC(N4CCc5[nH]c(N)c(/C=C(\N)c6ccccc6O)c5C4)CC3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate?
The InChIKey is GFIPUDZFWJVOME-VAMRJTSQSA-N. The full InChI is InChI=1S/C36H55N7O3/c1-36(2,3)46-35(45)42-20-18-40(19-21-42)23-25-8-10-26(11-9-25)41-15-12-27(13-16-41)43-17-14-32-30(24-43)29(34(38)39-32)22-31(37)28-6-4-5-7-33(28)44/h4-7,22,25-27,39,44H,8-21,23-24,37-38H2,1-3H3/b31-22-.
What are the key properties of tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate has a molecular weight of 633.88 g/mol, XLogP of 4.69, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-[2-amino-3-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]piperidin-1-yl]cyclohexyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 166459657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).