(10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C23H27N3O — CID 1417027

IUPAC(10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCc1ccc(C)c(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(C)CC2)c1
InChIInChI=1S/C23H27N3O/c1-16-8-9-17(2)19(14-16)20-15-21-18-6-4-5-7-22(18)27-23(26(21)24-20)10-12-25(3)13-11-23/h4-9,14,21H,10-13,15H2,1-3H3/t21-/m0/s1
InChIKeyKBXLRLYDJOUBFG-NRFANRHFSA-N
MW361.49 g/mol
LogP4.27
Rot. Bonds1

About (10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

(10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 1417027) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name(10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID1417027
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCc1ccc(C)c(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(C)CC2)c1
InChIInChI=1S/C23H27N3O/c1-16-8-9-17(2)19(14-16)20-15-21-18-6-4-5-7-22(18)27-23(26(21)24-20)10-12-25(3)13-11-23/h4-9,14,21H,10-13,15H2,1-3H3/t21-/m0/s1
InChIKeyKBXLRLYDJOUBFG-NRFANRHFSA-N
XLogP4.27
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(10bS)-2-(2,5-dimethylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7411393
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 919442
2-(2,5-dimethylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3770937
2-(2,5-dimethylphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 4669095
(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7420990
(10bR)-2-(2-methoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7376274
(10bR)-2-(2,4-dichlorophenyl)-1',9-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7707731
(10bR)-1'-methyl-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 919422
(10bR)-2-(4-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1388183
1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4018364
9-bromo-2-(2,5-dimethylphenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4308409
1'-methyl-2-(4-propan-2-ylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3327307

Frequently Asked Questions

What is the IUPAC name of (10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of (10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 1417027) is (10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for (10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for (10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is Cc1ccc(C)c(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(C)CC2)c1.
What is the InChIKey of (10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is KBXLRLYDJOUBFG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O/c1-16-8-9-17(2)19(14-16)20-15-21-18-6-4-5-7-22(18)27-23(26(21)24-20)10-12-25(3)13-11-23/h4-9,14,21H,10-13,15H2,1-3H3/t21-/m0/s1.
What are the key properties of (10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
(10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 361.49 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-2-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 1417027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).