1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C26H27N3O — CID 4018364

IUPAC1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCc1ccc2c(c1)C1CC(c3ccc4ccccc4c3)=NN1C1(CCN(C)CC1)O2
InChIInChI=1S/C26H27N3O/c1-18-7-10-25-22(15-18)24-17-23(21-9-8-19-5-3-4-6-20(19)16-21)27-29(24)26(30-25)11-13-28(2)14-12-26/h3-10,15-16,24H,11-14,17H2,1-2H3
InChIKeyWRNFDPOIEKBYKA-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.11
Rot. Bonds1

About 1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 4018364) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID4018364
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCc1ccc2c(c1)C1CC(c3ccc4ccccc4c3)=NN1C1(CCN(C)CC1)O2
InChIInChI=1S/C26H27N3O/c1-18-7-10-25-22(15-18)24-17-23(21-9-8-19-5-3-4-6-20(19)16-21)27-29(24)26(30-25)11-13-28(2)14-12-26/h3-10,15-16,24H,11-14,17H2,1-2H3
InChIKeyWRNFDPOIEKBYKA-UHFFFAOYSA-N
XLogP5.11
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 4018364) is 1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is Cc1ccc2c(c1)C1CC(c3ccc4ccccc4c3)=NN1C1(CCN(C)CC1)O2.
What is the InChIKey of 1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is WRNFDPOIEKBYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-18-7-10-25-22(15-18)24-17-23(21-9-8-19-5-3-4-6-20(19)16-21)27-29(24)26(30-25)11-13-28(2)14-12-26/h3-10,15-16,24H,11-14,17H2,1-2H3.
What are the key properties of 1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 397.52 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 4018364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).