tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate

C22H32N4O5 — CID 86642274

IUPACtert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate
SMILESCOc1ccc2ncc(=O)n(CCN3CC[C@H](NC(=O)OC(C)(C)C)[C@H](OC)C3)c2c1
InChIInChI=1S/C22H32N4O5/c1-22(2,3)31-21(28)24-17-8-9-25(14-19(17)30-5)10-11-26-18-12-15(29-4)6-7-16(18)23-13-20(26)27/h6-7,12-13,17,19H,8-11,14H2,1-5H3,(H,24,28)/t17-,19+/m0/s1
InChIKeyQGMLFVAKAMTBOJ-PKOBYXMFSA-N
MW432.52 g/mol
LogP2.02
Rot. Bonds6

About tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate

tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate (PubChem CID 86642274) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate
PubChem CID86642274
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Nametert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate
SMILESCOc1ccc2ncc(=O)n(CCN3CC[C@H](NC(=O)OC(C)(C)C)[C@H](OC)C3)c2c1
InChIInChI=1S/C22H32N4O5/c1-22(2,3)31-21(28)24-17-8-9-25(14-19(17)30-5)10-11-26-18-12-15(29-4)6-7-16(18)23-13-20(26)27/h6-7,12-13,17,19H,8-11,14H2,1-5H3,(H,24,28)/t17-,19+/m0/s1
InChIKeyQGMLFVAKAMTBOJ-PKOBYXMFSA-N
XLogP2.02
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate (CID 86642274) is tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate is COc1ccc2ncc(=O)n(CCN3CC[C@H](NC(=O)OC(C)(C)C)[C@H](OC)C3)c2c1.
What is the InChIKey of tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate?
The InChIKey is QGMLFVAKAMTBOJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-22(2,3)31-21(28)24-17-8-9-25(14-19(17)30-5)10-11-26-18-12-15(29-4)6-7-16(18)23-13-20(26)27/h6-7,12-13,17,19H,8-11,14H2,1-5H3,(H,24,28)/t17-,19+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate has a molecular weight of 432.52 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-3-methoxy-1-[2-(7-methoxy-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86642274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).