tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate

C25H32N6O3 — CID 146316816

IUPACtert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate
SMILESC[C@H]1C[C@@H](NC(=O)CC2(NC(=O)OC(C)(C)C)CC2)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C25H32N6O3/c1-16-11-18(29-20(32)12-25(7-8-25)30-23(33)34-24(2,3)4)15-31(14-16)19-6-5-17(13-26)21-22(19)28-10-9-27-21/h5-6,9-10,16,18H,7-8,11-12,14-15H2,1-4H3,(H,29,32)(H,30,33)/t16-,18+/m0/s1
InChIKeyRKDHQWDDBBJBNE-FUHWJXTLSA-N
MW464.57 g/mol
LogP3.28
Rot. Bonds5

About tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate

tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate (PubChem CID 146316816) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate
PubChem CID146316816
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Nametert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate
SMILESC[C@H]1C[C@@H](NC(=O)CC2(NC(=O)OC(C)(C)C)CC2)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C25H32N6O3/c1-16-11-18(29-20(32)12-25(7-8-25)30-23(33)34-24(2,3)4)15-31(14-16)19-6-5-17(13-26)21-22(19)28-10-9-27-21/h5-6,9-10,16,18H,7-8,11-12,14-15H2,1-4H3,(H,29,32)(H,30,33)/t16-,18+/m0/s1
InChIKeyRKDHQWDDBBJBNE-FUHWJXTLSA-N
XLogP3.28
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate (CID 146316816) is tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate is C[C@H]1C[C@@H](NC(=O)CC2(NC(=O)OC(C)(C)C)CC2)CN(c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate?
The InChIKey is RKDHQWDDBBJBNE-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-16-11-18(29-20(32)12-25(7-8-25)30-23(33)34-24(2,3)4)15-31(14-16)19-6-5-17(13-26)21-22(19)28-10-9-27-21/h5-6,9-10,16,18H,7-8,11-12,14-15H2,1-4H3,(H,29,32)(H,30,33)/t16-,18+/m0/s1.
What are the key properties of tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate?
tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate has a molecular weight of 464.57 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate is sourced from PubChem (CID 146316816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).