N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine

C30H25N7O2 — CID 134307181

IUPACN-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine
SMILESCOc1c(-c2ccc3nccnc3c2)c(Nc2ccon2)nc2c(C3=CCCCC3)c(-c3ccccc3)nn12
InChIInChI=1S/C30H25N7O2/c1-38-30-26(21-12-13-22-23(18-21)32-16-15-31-22)28(33-24-14-17-39-36-24)34-29-25(19-8-4-2-5-9-19)27(35-37(29)30)20-10-6-3-7-11-20/h3,6-8,10-18H,2,4-5,9H2,1H3,(H,33,34,36)
InChIKeyHKCZCAHEFSFQIL-UHFFFAOYSA-N
MW515.58 g/mol
LogP6.70
Rot. Bonds6

About N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine

N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine (PubChem CID 134307181) has the molecular formula C30H25N7O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine
PubChem CID134307181
Molecular FormulaC30H25N7O2
Molecular Weight515.58 g/mol
Exact Mass515.21
IUPAC NameN-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine
SMILESCOc1c(-c2ccc3nccnc3c2)c(Nc2ccon2)nc2c(C3=CCCCC3)c(-c3ccccc3)nn12
InChIInChI=1S/C30H25N7O2/c1-38-30-26(21-12-13-22-23(18-21)32-16-15-31-22)28(33-24-14-17-39-36-24)34-29-25(19-8-4-2-5-9-19)27(35-37(29)30)20-10-6-3-7-11-20/h3,6-8,10-18H,2,4-5,9H2,1H3,(H,33,34,36)
InChIKeyHKCZCAHEFSFQIL-UHFFFAOYSA-N
XLogP6.70
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine?
The IUPAC name of N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine (CID 134307181) is N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine.
What is the SMILES notation for N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine?
The canonical SMILES for N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine is COc1c(-c2ccc3nccnc3c2)c(Nc2ccon2)nc2c(C3=CCCCC3)c(-c3ccccc3)nn12.
What is the InChIKey of N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine?
The InChIKey is HKCZCAHEFSFQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O2/c1-38-30-26(21-12-13-22-23(18-21)32-16-15-31-22)28(33-24-14-17-39-36-24)34-29-25(19-8-4-2-5-9-19)27(35-37(29)30)20-10-6-3-7-11-20/h3,6-8,10-18H,2,4-5,9H2,1H3,(H,33,34,36).
What are the key properties of N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine?
N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine has a molecular weight of 515.58 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexen-1-yl)-7-methoxy-2-phenyl-6-quinoxalin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine is sourced from PubChem (CID 134307181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).