(10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

C22H26N3O2+ — CID 6972676

IUPAC(10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCOc1cccc2c1OC1(CC[NH+](C)CC1)N1N=C(c3ccccc3)C[C@@H]21
InChIInChI=1S/C22H25N3O2/c1-24-13-11-22(12-14-24)25-19(15-18(23-25)16-7-4-3-5-8-16)17-9-6-10-20(26-2)21(17)27-22/h3-10,19H,11-15H2,1-2H3/p+1/t19-/m0/s1
InChIKeyGVASVUVYSBNTIP-IBGZPJMESA-O
MW364.47 g/mol
LogP2.24
Rot. Bonds2

About (10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

(10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 6972676) has the molecular formula C22H26N3O2+ and a molecular weight of 364.47 g/mol. Its IUPAC name is (10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name(10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
PubChem CID6972676
Molecular FormulaC22H26N3O2+
Molecular Weight364.47 g/mol
Exact Mass364.20
IUPAC Name(10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCOc1cccc2c1OC1(CC[NH+](C)CC1)N1N=C(c3ccccc3)C[C@@H]21
InChIInChI=1S/C22H25N3O2/c1-24-13-11-22(12-14-24)25-19(15-18(23-25)16-7-4-3-5-8-16)17-9-6-10-20(26-2)21(17)27-22/h3-10,19H,11-15H2,1-2H3/p+1/t19-/m0/s1
InChIKeyGVASVUVYSBNTIP-IBGZPJMESA-O
XLogP2.24
TPSA38.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(10bS)-7-methoxy-2-(4-methylphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7707525
(10bR)-2-(3,4-dimethoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7367109
(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177491
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7150369
(10bS)-7-methoxy-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7448130
(10bR)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7112941
(10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7112940
1-[(10bS)-7-methoxy-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 7441374
2-[(10bR)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]-2-yl]phenol
CID 135588879
(10bS)-2-(4-chlorophenyl)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493590
(10bS)-2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392269
(10bR)-2-(furan-2-yl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 40515632

Frequently Asked Questions

What is the IUPAC name of (10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The IUPAC name of (10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 6972676) is (10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].
What is the SMILES notation for (10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The canonical SMILES for (10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is COc1cccc2c1OC1(CC[NH+](C)CC1)N1N=C(c3ccccc3)C[C@@H]21.
What is the InChIKey of (10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The InChIKey is GVASVUVYSBNTIP-IBGZPJMESA-O. The full InChI is InChI=1S/C22H25N3O2/c1-24-13-11-22(12-14-24)25-19(15-18(23-25)16-7-4-3-5-8-16)17-9-6-10-20(26-2)21(17)27-22/h3-10,19H,11-15H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of (10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
(10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] has a molecular weight of 364.47 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 6972676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).