tert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C32H39N7O4 — CID 89446990

IUPACtert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1cc(OC)cc(N(CCN2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C32H39N7O4/c1-32(2,3)43-31(40)39-20-24-11-25(39)19-37(24)9-10-38(23-12-26(41-5)15-27(13-23)42-6)22-7-8-28-29(14-22)35-30(17-33-28)21-16-34-36(4)18-21/h7-8,12-18,24-25H,9-11,19-20H2,1-6H3/t24-,25-/m0/s1
InChIKeyXHBNHAFKLFDKSG-DQEYMECFSA-N
MW585.71 g/mol
LogP4.88
Rot. Bonds8

About tert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 89446990) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID89446990
Molecular FormulaC32H39N7O4
Molecular Weight585.71 g/mol
Exact Mass585.31
IUPAC Nametert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1cc(OC)cc(N(CCN2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C32H39N7O4/c1-32(2,3)43-31(40)39-20-24-11-25(39)19-37(24)9-10-38(23-12-26(41-5)15-27(13-23)42-6)22-7-8-28-29(14-22)35-30(17-33-28)21-16-34-36(4)18-21/h7-8,12-18,24-25H,9-11,19-20H2,1-6H3/t24-,25-/m0/s1
InChIKeyXHBNHAFKLFDKSG-DQEYMECFSA-N
XLogP4.88
TPSA98.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 89446990) is tert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COc1cc(OC)cc(N(CCN2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of tert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XHBNHAFKLFDKSG-DQEYMECFSA-N. The full InChI is InChI=1S/C32H39N7O4/c1-32(2,3)43-31(40)39-20-24-11-25(39)19-37(24)9-10-38(23-12-26(41-5)15-27(13-23)42-6)22-7-8-28-29(14-22)35-30(17-33-28)21-16-34-36(4)18-21/h7-8,12-18,24-25H,9-11,19-20H2,1-6H3/t24-,25-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 585.71 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 89446990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).