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

C31H26N6O2 — CID 134307962

IUPACN-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine
SMILESCOc1c(-c2ccc3ncccc3c2)c(Nc2ccon2)nc2c(C3CC=CCC3)c(-c3ccccc3)nn12
InChIInChI=1S/C31H26N6O2/c1-38-31-27(23-14-15-24-22(19-23)13-8-17-32-24)29(33-25-16-18-39-36-25)34-30-26(20-9-4-2-5-10-20)28(35-37(30)31)21-11-6-3-7-12-21/h2-4,6-8,11-20H,5,9-10H2,1H3,(H,33,34,36)
InChIKeyWCKQWXQAWGYDNM-UHFFFAOYSA-N
MW514.59 g/mol
LogP7.18
Rot. Bonds6

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

N-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine (PubChem CID 134307962) has the molecular formula C31H26N6O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine
PubChem CID134307962
Molecular FormulaC31H26N6O2
Molecular Weight514.59 g/mol
Exact Mass514.21
IUPAC NameN-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine
SMILESCOc1c(-c2ccc3ncccc3c2)c(Nc2ccon2)nc2c(C3CC=CCC3)c(-c3ccccc3)nn12
InChIInChI=1S/C31H26N6O2/c1-38-31-27(23-14-15-24-22(19-23)13-8-17-32-24)29(33-25-16-18-39-36-25)34-30-26(20-9-4-2-5-10-20)28(35-37(30)31)21-11-6-3-7-12-21/h2-4,6-8,11-20H,5,9-10H2,1H3,(H,33,34,36)
InChIKeyWCKQWXQAWGYDNM-UHFFFAOYSA-N
XLogP7.18
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine?
The IUPAC name of N-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine (CID 134307962) is N-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine.
What is the SMILES notation for N-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine?
The canonical SMILES for N-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine is COc1c(-c2ccc3ncccc3c2)c(Nc2ccon2)nc2c(C3CC=CCC3)c(-c3ccccc3)nn12.
What is the InChIKey of N-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine?
The InChIKey is WCKQWXQAWGYDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O2/c1-38-31-27(23-14-15-24-22(19-23)13-8-17-32-24)29(33-25-16-18-39-36-25)34-30-26(20-9-4-2-5-10-20)28(35-37(30)31)21-11-6-3-7-12-21/h2-4,6-8,11-20H,5,9-10H2,1H3,(H,33,34,36).
What are the key properties of N-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine?
N-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine has a molecular weight of 514.59 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohex-3-en-1-yl-7-methoxy-2-phenyl-6-quinolin-6-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,2-oxazol-3-amine is sourced from PubChem (CID 134307962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).