(10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C25H31N3O3 — CID 7403752

IUPAC(10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCOc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(C(C)C)CC2)c(OC)c1
InChIInChI=1S/C25H31N3O3/c1-17(2)27-13-11-25(12-14-27)28-22(20-7-5-6-8-23(20)31-25)16-21(26-28)19-10-9-18(29-3)15-24(19)30-4/h5-10,15,17,22H,11-14,16H2,1-4H3/t22-/m1/s1
InChIKeyQPAYQFBORIQOID-JOCHJYFZSA-N
MW421.54 g/mol
LogP4.45
Rot. Bonds4

About (10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

(10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 7403752) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name(10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID7403752
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCOc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(C(C)C)CC2)c(OC)c1
InChIInChI=1S/C25H31N3O3/c1-17(2)27-13-11-25(12-14-27)28-22(20-7-5-6-8-23(20)31-25)16-21(26-28)19-10-9-18(29-3)15-24(19)30-4/h5-10,15,17,22H,11-14,16H2,1-4H3/t22-/m1/s1
InChIKeyQPAYQFBORIQOID-JOCHJYFZSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(10bS)-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7689663
(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
(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
(10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7431379
2-methoxy-4-(1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl)phenol
CID 3749033
2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3550996
(10bS)-2-(2,5-dimethylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7411393
(10bR)-2-(2-methoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7376274
2-(4-phenylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3750158
(10bS)-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7431118
1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41021259
1-[(10bS)-2-(2,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41039970

Frequently Asked Questions

What is the IUPAC name of (10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of (10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 7403752) is (10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for (10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for (10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is COc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(C(C)C)CC2)c(OC)c1.
What is the InChIKey of (10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is QPAYQFBORIQOID-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17(2)27-13-11-25(12-14-27)28-22(20-7-5-6-8-23(20)31-25)16-21(26-28)19-10-9-18(29-3)15-24(19)30-4/h5-10,15,17,22H,11-14,16H2,1-4H3/t22-/m1/s1.
What are the key properties of (10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
(10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 421.54 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 7403752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).