tert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate

C29H45N5O7 — CID 130351920

IUPACtert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCc1nccc2c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2C1(CCO)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H45N5O7/c1-19-21-20(11-15-30-19)34(29(14-18-35)12-16-32(17-13-29)23(36)39-26(2,3)4)31-22(21)33(24(37)40-27(5,6)7)25(38)41-28(8,9)10/h11,15,35H,12-14,16-18H2,1-10H3
InChIKeyXJQIKPZXEFGRDC-UHFFFAOYSA-N
MW575.71 g/mol
LogP5.52
Rot. Bonds4

About tert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate

tert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate (PubChem CID 130351920) has the molecular formula C29H45N5O7 and a molecular weight of 575.71 g/mol. Its IUPAC name is tert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate
PubChem CID130351920
Molecular FormulaC29H45N5O7
Molecular Weight575.71 g/mol
Exact Mass575.33
IUPAC Nametert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCc1nccc2c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2C1(CCO)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H45N5O7/c1-19-21-20(11-15-30-19)34(29(14-18-35)12-16-32(17-13-29)23(36)39-26(2,3)4)31-22(21)33(24(37)40-27(5,6)7)25(38)41-28(8,9)10/h11,15,35H,12-14,16-18H2,1-10H3
InChIKeyXJQIKPZXEFGRDC-UHFFFAOYSA-N
XLogP5.52
TPSA136.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 130351912
tert-butyl 4-(2-hydroxyethyl)-4-indazol-1-ylpiperidine-1-carboxylate
CID 178043076
tert-butyl 4-(2-aminoethyl)-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 68895447
1-O-tert-butyl 4-O-ethyl 4-(2-chloro-4-pyridinyl)piperidine-1,4-dicarboxylate
CID 90024521
tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate
CID 88867098
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 138471901
1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
CID 58993693
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate (CID 130351920) is tert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate is Cc1nccc2c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2C1(CCO)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The InChIKey is XJQIKPZXEFGRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O7/c1-19-21-20(11-15-30-19)34(29(14-18-35)12-16-32(17-13-29)23(36)39-26(2,3)4)31-22(21)33(24(37)40-27(5,6)7)25(38)41-28(8,9)10/h11,15,35H,12-14,16-18H2,1-10H3.
What are the key properties of tert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate?
tert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[4,3-c]pyridin-1-yl]-4-(2-hydroxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 130351920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).