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

C24H30N3O3+ — CID 135588879

IUPAC2-[(10bR)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]-2-yl]phenol
SMILESCOc1cccc2c1OC1(CC[NH+](C(C)C)CC1)N1N=C(c3ccccc3O)C[C@H]21
InChIInChI=1S/C24H29N3O3/c1-16(2)26-13-11-24(12-14-26)27-20(18-8-6-10-22(29-3)23(18)30-24)15-19(25-27)17-7-4-5-9-21(17)28/h4-10,16,20,28H,11-15H2,1-3H3/p+1/t20-/m1/s1
InChIKeyIMIPBUPVQGOOOH-HXUWFJFHSA-O
MW408.52 g/mol
LogP2.73
Rot. Bonds3

About 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

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 (PubChem CID 135588879) has the molecular formula C24H30N3O3+ and a molecular weight of 408.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(10bR)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]-2-yl]phenol
PubChem CID135588879
Molecular FormulaC24H30N3O3+
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name2-[(10bR)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]-2-yl]phenol
SMILESCOc1cccc2c1OC1(CC[NH+](C(C)C)CC1)N1N=C(c3ccccc3O)C[C@H]21
InChIInChI=1S/C24H29N3O3/c1-16(2)26-13-11-24(12-14-26)27-20(18-8-6-10-22(29-3)23(18)30-24)15-19(25-27)17-7-4-5-9-21(17)28/h4-10,16,20,28H,11-15H2,1-3H3/p+1/t20-/m1/s1
InChIKeyIMIPBUPVQGOOOH-HXUWFJFHSA-O
XLogP2.73
TPSA58.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901241
2-[(10bS)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol
CID 135901263
(10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6972676
(10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7403751
2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol
CID 135901257
(10bR)-2-(2,4-dimethoxyphenyl)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41014227
2-(2-chlorophenyl)-7-methoxy-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3279098
(10bS)-7-methoxy-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7448130
(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-[2-(difluoromethoxy)phenyl]-7-methoxy-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40977322
2-[(5R,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136753482
(10bS)-2-(furan-2-yl)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493925

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1OC1(CC[NH+](C(C)C)CC1)N1N=C(c3ccccc3O)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is IMIPBUPVQGOOOH-HXUWFJFHSA-O. The full InChI is InChI=1S/C24H29N3O3/c1-16(2)26-13-11-24(12-14-26)27-20(18-8-6-10-22(29-3)23(18)30-24)15-19(25-27)17-7-4-5-9-21(17)28/h4-10,16,20,28H,11-15H2,1-3H3/p+1/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 408.52 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135588879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).