(5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C30H32Cl2N2O5 — CID 98142307

IUPAC(5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1OC
InChIInChI=1S/C30H32Cl2N2O5/c1-5-6-7-12-38-26-11-9-19(14-28(26)37-4)30-34-24(21-15-20(31)16-22(32)29(21)39-30)17-23(33-34)18-8-10-25(35-2)27(13-18)36-3/h8-11,13-16,24,30H,5-7,12,17H2,1-4H3/t24-,30-/m0/s1
InChIKeySJLUMCWVDVZWIY-NGQVCNFZSA-N
MW571.50 g/mol
LogP7.83
Rot. Bonds10

About (5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98142307) has the molecular formula C30H32Cl2N2O5 and a molecular weight of 571.50 g/mol. Its IUPAC name is (5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID98142307
Molecular FormulaC30H32Cl2N2O5
Molecular Weight571.50 g/mol
Exact Mass570.17
IUPAC Name(5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1OC
InChIInChI=1S/C30H32Cl2N2O5/c1-5-6-7-12-38-26-11-9-19(14-28(26)37-4)30-34-24(21-15-20(31)16-22(32)29(21)39-30)17-23(33-34)18-8-10-25(35-2)27(13-18)36-3/h8-11,13-16,24,30H,5-7,12,17H2,1-4H3/t24-,30-/m0/s1
InChIKeySJLUMCWVDVZWIY-NGQVCNFZSA-N
XLogP7.83
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.50
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

(5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454548
7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3272595
(5R,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454552
(5S,10bS)-7,9-dichloro-5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124720432
(5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40807895
(5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837088
(5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837067
(5R,10bR)-7,9-dibromo-5-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98393182
7,9-dibromo-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3280036
(5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454224
(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98343394
(5S,10bS)-5-(4-butoxy-3-methoxyphenyl)-2-(4-butoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124723356

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98142307) is (5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1OC.
What is the InChIKey of (5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is SJLUMCWVDVZWIY-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H32Cl2N2O5/c1-5-6-7-12-38-26-11-9-19(14-28(26)37-4)30-34-24(21-15-20(31)16-22(32)29(21)39-30)17-23(33-34)18-8-10-25(35-2)27(13-18)36-3/h8-11,13-16,24,30H,5-7,12,17H2,1-4H3/t24-,30-/m0/s1.
What are the key properties of (5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 571.50 g/mol, XLogP of 7.83, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98142307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).