tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C30H34N6O2 — CID 68910731

IUPACtert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(Nc1cc(-n2nc(N3CC4CC3CN4C(=O)OC(C)(C)C)c3ccccc32)ccn1)c1ccccc1
InChIInChI=1S/C30H34N6O2/c1-20(21-10-6-5-7-11-21)32-27-17-22(14-15-31-27)36-26-13-9-8-12-25(26)28(33-36)34-18-24-16-23(34)19-35(24)29(37)38-30(2,3)4/h5-15,17,20,23-24H,16,18-19H2,1-4H3,(H,31,32)
InChIKeyVBRRTWCBLMRCLU-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.79
Rot. Bonds5

About tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 68910731) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID68910731
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Nametert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(Nc1cc(-n2nc(N3CC4CC3CN4C(=O)OC(C)(C)C)c3ccccc32)ccn1)c1ccccc1
InChIInChI=1S/C30H34N6O2/c1-20(21-10-6-5-7-11-21)32-27-17-22(14-15-31-27)36-26-13-9-8-12-25(26)28(33-36)34-18-24-16-23(34)19-35(24)29(37)38-30(2,3)4/h5-15,17,20,23-24H,16,18-19H2,1-4H3,(H,31,32)
InChIKeyVBRRTWCBLMRCLU-UHFFFAOYSA-N
XLogP5.79
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,4S)-5-[2-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68906014
4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]indazol-1-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 68905815
tert-butyl 5-[2-methylsulfanyl-6-[2-(1-phenylethylamino)-4-pyridinyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68913186
tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906255
tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58388811
tert-butyl (1S,4S)-5-(4-phenylmethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166525680
tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620
tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 170352245
4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)indazol-1-yl]-N-[(2-fluorophenyl)methyl]pyridin-2-amine
CID 11165901
tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 143666620
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 123172641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 68910731) is tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(Nc1cc(-n2nc(N3CC4CC3CN4C(=O)OC(C)(C)C)c3ccccc32)ccn1)c1ccccc1.
What is the InChIKey of tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VBRRTWCBLMRCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-20(21-10-6-5-7-11-21)32-27-17-22(14-15-31-27)36-26-13-9-8-12-25(26)28(33-36)34-18-24-16-23(34)19-35(24)29(37)38-30(2,3)4/h5-15,17,20,23-24H,16,18-19H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[1-[2-(1-phenylethylamino)-4-pyridinyl]indazol-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 68910731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).