tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate

C58H84N10O8 — CID 143907905

IUPACtert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCCC(CC)Nc1cc(-c2cc(C(=O)OCC)c(C)c(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccn1.CCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccnc(NC3CCCCC3)c2)c1C
InChIInChI=1S/C29H41N5O4.C29H43N5O4/c1-6-37-27(35)23-19-25(33-14-16-34(17-15-33)28(36)38-29(3,4)5)32-26(20(23)2)21-12-13-30-24(18-21)31-22-10-8-7-9-11-22;1-8-11-22(9-2)31-25-18-21(12-13-30-25)24-19-23(27(35)37-10-3)20(4)26(32-24)33-14-16-34(17-15-33)28(36)38-29(5,6)7/h12-13,18-19,22H,6-11,14-17H2,1-5H3,(H,30,31);12-13,18-19,22H,8-11,14-17H2,1-7H3,(H,30,31)
InChIKeySHBILBUUEBOHIG-UHFFFAOYSA-N
MW1049.37 g/mol
LogP11.11
Rot. Bonds15

About tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 143907905) has the molecular formula C58H84N10O8 and a molecular weight of 1049.37 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
PubChem CID143907905
Molecular FormulaC58H84N10O8
Molecular Weight1049.37 g/mol
Exact Mass1048.65
IUPAC Nametert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCCC(CC)Nc1cc(-c2cc(C(=O)OCC)c(C)c(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccn1.CCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccnc(NC3CCCCC3)c2)c1C
InChIInChI=1S/C29H41N5O4.C29H43N5O4/c1-6-37-27(35)23-19-25(33-14-16-34(17-15-33)28(36)38-29(3,4)5)32-26(20(23)2)21-12-13-30-24(18-21)31-22-10-8-7-9-11-22;1-8-11-22(9-2)31-25-18-21(12-13-30-25)24-19-23(27(35)37-10-3)20(4)26(32-24)33-14-16-34(17-15-33)28(36)38-29(5,6)7/h12-13,18-19,22H,6-11,14-17H2,1-5H3,(H,30,31);12-13,18-19,22H,8-11,14-17H2,1-7H3,(H,30,31)
InChIKeySHBILBUUEBOHIG-UHFFFAOYSA-N
XLogP11.11
TPSA193.78 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.37
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)urea
CID 70683240
2-(1,1-difluoropropyl)-N-[5-[2-(1,4-dioxan-2-yl)-6-morpholin-4-ylpyridin-4-yl]-6-methylpyridin-3-yl]pyridine-4-carboxamide
CID 117609736
N-[5-[2-(1,4-dioxan-2-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 117610092
2-cyclopropyl-N-[5-[2-(1,4-dioxan-2-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
CID 117610059
6-(4-tert-Butoxycarbonyl-piperazin-1-yl)-2'-fluoro-[2,4']-bipyridinyl-4-carboxylic acid methyl ester
CID 46901380
6-(4-tert-Butoxycarbonyl-piperazin-1-yl)-2'-fluoro-3-phenyl-[2,4']bipyridinyl-4-carboxylic acid
CID 58229652
6-(4-tert-Butoxycarbonyl-piperazin-1-yl)-2'-fluoro-3-phenyl-[2,4']bipyridinyl-4-carboxylic acid methyl ester
CID 58229724
Tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]piperazine-1-carboxylate
CID 66836620
2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)pyridin-2-yl]amino]-4-methylpyridin-2-yl]pyridin-2-yl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium
CID 118363691
Propan-2-yl 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridin-3-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
CID 138733701
tert-butyl (3S)-4-[7-(2-ethoxycarbonyl-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 155774901
ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate
CID 155774932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate (CID 143907905) is tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate is CCCC(CC)Nc1cc(-c2cc(C(=O)OCC)c(C)c(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccn1.CCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccnc(NC3CCCCC3)c2)c1C.
What is the InChIKey of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is SHBILBUUEBOHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4.C29H43N5O4/c1-6-37-27(35)23-19-25(33-14-16-34(17-15-33)28(36)38-29(3,4)5)32-26(20(23)2)21-12-13-30-24(18-21)31-22-10-8-7-9-11-22;1-8-11-22(9-2)31-25-18-21(12-13-30-25)24-19-23(27(35)37-10-3)20(4)26(32-24)33-14-16-34(17-15-33)28(36)38-29(5,6)7/h12-13,18-19,22H,6-11,14-17H2,1-5H3,(H,30,31);12-13,18-19,22H,8-11,14-17H2,1-7H3,(H,30,31).
What are the key properties of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 1049.37 g/mol, XLogP of 11.11, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 143907905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).