benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate

C35H42N6O7 — CID 68542303

IUPACbenzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate
SMILESCCOc1ccc(N(C(=O)OC(C)(C)C)c2c(C)c(OC3CN(C(=O)OCc4ccccc4)CCC3CC(N)=O)nc3ccnn23)cc1
InChIInChI=1S/C35H42N6O7/c1-6-45-27-14-12-26(13-15-27)40(34(44)48-35(3,4)5)32-23(2)31(38-30-16-18-37-41(30)32)47-28-21-39(19-17-25(28)20-29(36)42)33(43)46-22-24-10-8-7-9-11-24/h7-16,18,25,28H,6,17,19-22H2,1-5H3,(H2,36,42)
InChIKeyFKEYQLJDCXJLHV-UHFFFAOYSA-N
MW658.76 g/mol
LogP5.79
Rot. Bonds10

About benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate

benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate (PubChem CID 68542303) has the molecular formula C35H42N6O7 and a molecular weight of 658.76 g/mol. Its IUPAC name is benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate
PubChem CID68542303
Molecular FormulaC35H42N6O7
Molecular Weight658.76 g/mol
Exact Mass658.31
IUPAC Namebenzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate
SMILESCCOc1ccc(N(C(=O)OC(C)(C)C)c2c(C)c(OC3CN(C(=O)OCc4ccccc4)CCC3CC(N)=O)nc3ccnn23)cc1
InChIInChI=1S/C35H42N6O7/c1-6-45-27-14-12-26(13-15-27)40(34(44)48-35(3,4)5)32-23(2)31(38-30-16-18-37-41(30)32)47-28-21-39(19-17-25(28)20-29(36)42)33(43)46-22-24-10-8-7-9-11-24/h7-16,18,25,28H,6,17,19-22H2,1-5H3,(H2,36,42)
InChIKeyFKEYQLJDCXJLHV-UHFFFAOYSA-N
XLogP5.79
TPSA150.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
(3S)-3-[[6-(1-dimethylsilyloxy-4,4-dimethylpentyl)-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
CID 173124197
(3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
CID 68951826
benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86708513
benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate
CID 59455623
benzyl (3S,4R)-4-ethyl-3-methoxypiperidine-1-carboxylate
CID 70943335
ethyl 4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 68628868
benzyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86222796
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 131732030

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate (CID 68542303) is benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate is CCOc1ccc(N(C(=O)OC(C)(C)C)c2c(C)c(OC3CN(C(=O)OCc4ccccc4)CCC3CC(N)=O)nc3ccnn23)cc1.
What is the InChIKey of benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?
The InChIKey is FKEYQLJDCXJLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O7/c1-6-45-27-14-12-26(13-15-27)40(34(44)48-35(3,4)5)32-23(2)31(38-30-16-18-37-41(30)32)47-28-21-39(19-17-25(28)20-29(36)42)33(43)46-22-24-10-8-7-9-11-24/h7-16,18,25,28H,6,17,19-22H2,1-5H3,(H2,36,42).
What are the key properties of benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?
benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 658.76 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-amino-2-oxoethyl)-3-[7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 68542303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).