tert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

C34H42N6O3 — CID 59392822

IUPACtert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1-c1cnc2cccc(-c3ccc(CN4CCOCC4)cc3)c2n1
InChIInChI=1S/C34H42N6O3/c1-23-31(24(2)40(37-23)27-13-15-39(16-14-27)33(41)43-34(3,4)5)30-21-35-29-8-6-7-28(32(29)36-30)26-11-9-25(10-12-26)22-38-17-19-42-20-18-38/h6-12,21,27H,13-20,22H2,1-5H3
InChIKeyFSUCXOVRADPBGR-UHFFFAOYSA-N
MW582.75 g/mol
LogP6.18
Rot. Bonds5

About tert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 59392822) has the molecular formula C34H42N6O3 and a molecular weight of 582.75 g/mol. Its IUPAC name is tert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID59392822
Molecular FormulaC34H42N6O3
Molecular Weight582.75 g/mol
Exact Mass582.33
IUPAC Nametert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1-c1cnc2cccc(-c3ccc(CN4CCOCC4)cc3)c2n1
InChIInChI=1S/C34H42N6O3/c1-23-31(24(2)40(37-23)27-13-15-39(16-14-27)33(41)43-34(3,4)5)30-21-35-29-8-6-7-28(32(29)36-30)26-11-9-25(10-12-26)22-38-17-19-42-20-18-38/h6-12,21,27H,13-20,22H2,1-5H3
InChIKeyFSUCXOVRADPBGR-UHFFFAOYSA-N
XLogP6.18
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 59392822) is tert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1-c1cnc2cccc(-c3ccc(CN4CCOCC4)cc3)c2n1.
What is the InChIKey of tert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is FSUCXOVRADPBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O3/c1-23-31(24(2)40(37-23)27-13-15-39(16-14-27)33(41)43-34(3,4)5)30-21-35-29-8-6-7-28(32(29)36-30)26-11-9-25(10-12-26)22-38-17-19-42-20-18-38/h6-12,21,27H,13-20,22H2,1-5H3.
What are the key properties of tert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 582.75 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,5-dimethyl-4-[8-[4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59392822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).