4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane

C25H31N3O4 — CID 161359999

IUPAC4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane
SMILESCCC.Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(-c3cn[nH]c3)ccc1-2
InChIInChI=1S/C22H23N3O4.C3H8/c1-14-20(26)9-21(29-13-18-12-27-6-7-28-18)25-5-4-16-8-15(17-10-23-24-11-17)2-3-19(16)22(14)25;1-3-2/h2-3,8-11,18H,4-7,12-13H2,1H3,(H,23,24);3H2,1-2H3/t18-;/m0./s1
InChIKeyVPAXTZJKXPVCSG-FERBBOLQSA-N
MW437.54 g/mol
LogP3.98
Rot. Bonds4

About 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane

4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane (PubChem CID 161359999) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane.

Molecular Properties

Compound Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane
PubChem CID161359999
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane
SMILESCCC.Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(-c3cn[nH]c3)ccc1-2
InChIInChI=1S/C22H23N3O4.C3H8/c1-14-20(26)9-21(29-13-18-12-27-6-7-28-18)25-5-4-16-8-15(17-10-23-24-11-17)2-3-19(16)22(14)25;1-3-2/h2-3,8-11,18H,4-7,12-13H2,1H3,(H,23,24);3H2,1-2H3/t18-;/m0./s1
InChIKeyVPAXTZJKXPVCSG-FERBBOLQSA-N
XLogP3.98
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane?
The IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane (CID 161359999) is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane.
What is the SMILES notation for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane?
The canonical SMILES for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane is CCC.Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(-c3cn[nH]c3)ccc1-2.
What is the InChIKey of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane?
The InChIKey is VPAXTZJKXPVCSG-FERBBOLQSA-N. The full InChI is InChI=1S/C22H23N3O4.C3H8/c1-14-20(26)9-21(29-13-18-12-27-6-7-28-18)25-5-4-16-8-15(17-10-23-24-11-17)2-3-19(16)22(14)25;1-3-2/h2-3,8-11,18H,4-7,12-13H2,1H3,(H,23,24);3H2,1-2H3/t18-;/m0./s1.
What are the key properties of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane?
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane has a molecular weight of 437.54 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane is sourced from PubChem (CID 161359999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).