tert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate

C38H45N7O7 — CID 138603709

IUPACtert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate
SMILESCC(C)CC(=O)N(C(=O)OC(C)(C)C)c1cncc(-c2cc3c(-c4cc5cccnc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3cn2)c1
InChIInChI=1S/C38H45N7O7/c1-22(2)15-30(46)43(33(47)50-36(3,4)5)25-16-24(19-39-20-25)27-18-26-29(21-41-27)45(35(49)52-38(9,10)11)42-31(26)28-17-23-13-12-14-40-32(23)44(28)34(48)51-37(6,7)8/h12-14,16-22H,15H2,1-11H3
InChIKeyPWXDVKHXBPKIDD-UHFFFAOYSA-N
MW711.82 g/mol
LogP8.39
Rot. Bonds5

About tert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate

tert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate (PubChem CID 138603709) has the molecular formula C38H45N7O7 and a molecular weight of 711.82 g/mol. Its IUPAC name is tert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate
PubChem CID138603709
Molecular FormulaC38H45N7O7
Molecular Weight711.82 g/mol
Exact Mass711.34
IUPAC Nametert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate
SMILESCC(C)CC(=O)N(C(=O)OC(C)(C)C)c1cncc(-c2cc3c(-c4cc5cccnc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3cn2)c1
InChIInChI=1S/C38H45N7O7/c1-22(2)15-30(46)43(33(47)50-36(3,4)5)25-16-24(19-39-20-25)27-18-26-29(21-41-27)45(35(49)52-38(9,10)11)42-31(26)28-17-23-13-12-14-40-32(23)44(28)34(48)51-37(6,7)8/h12-14,16-22H,15H2,1-11H3
InChIKeyPWXDVKHXBPKIDD-UHFFFAOYSA-N
XLogP8.39
TPSA160.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.82
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate
CID 131846569
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-ylpyrrolo[3,2-c]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridine-1-carboxylate
CID 135286433
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 69105887
tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate
CID 66745112
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
CID 58504780
tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 162715858
tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate
CID 71171182
tert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate
CID 145254842
ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate
CID 138559724
tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate
CID 126523933
tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
CID 67517467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate (CID 138603709) is tert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate is CC(C)CC(=O)N(C(=O)OC(C)(C)C)c1cncc(-c2cc3c(-c4cc5cccnc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3cn2)c1.
What is the InChIKey of tert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate?
The InChIKey is PWXDVKHXBPKIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N7O7/c1-22(2)15-30(46)43(33(47)50-36(3,4)5)25-16-24(19-39-20-25)27-18-26-29(21-41-27)45(35(49)52-38(9,10)11)42-31(26)28-17-23-13-12-14-40-32(23)44(28)34(48)51-37(6,7)8/h12-14,16-22H,15H2,1-11H3.
What are the key properties of tert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate?
tert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate has a molecular weight of 711.82 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate is sourced from PubChem (CID 138603709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).