tert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C26H33N5O3 — CID 77287400

IUPACtert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(C1CCc3cc(-c4cnc(C(N)=O)cn4)ccc31)C2
InChIInChI=1S/C26H33N5O3/c1-25(2,3)34-24(33)30-10-8-26(9-11-30)15-31(16-26)22-7-5-17-12-18(4-6-19(17)22)20-13-29-21(14-28-20)23(27)32/h4,6,12-14,22H,5,7-11,15-16H2,1-3H3,(H2,27,32)
InChIKeyZDOSUILPRRGUHA-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 77287400) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID77287400
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Nametert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(C1CCc3cc(-c4cnc(C(N)=O)cn4)ccc31)C2
InChIInChI=1S/C26H33N5O3/c1-25(2,3)34-24(33)30-10-8-26(9-11-30)15-31(16-26)22-7-5-17-12-18(4-6-19(17)22)20-13-29-21(14-28-20)23(27)32/h4,6,12-14,22H,5,7-11,15-16H2,1-3H3,(H2,27,32)
InChIKeyZDOSUILPRRGUHA-UHFFFAOYSA-N
XLogP3.56
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 77287400) is tert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(C1CCc3cc(-c4cnc(C(N)=O)cn4)ccc31)C2.
What is the InChIKey of tert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is ZDOSUILPRRGUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-25(2,3)34-24(33)30-10-8-26(9-11-30)15-31(16-26)22-7-5-17-12-18(4-6-19(17)22)20-13-29-21(14-28-20)23(27)32/h4,6,12-14,22H,5,7-11,15-16H2,1-3H3,(H2,27,32).
What are the key properties of tert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(5-carbamoylpyrazin-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 77287400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).