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

C24H24N2O4 — CID 122641870

IUPAC4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(-c3ccncc3)ccc1-2
InChIInChI=1S/C24H24N2O4/c1-16-22(27)13-23(30-15-20-14-28-10-11-29-20)26-9-6-19-12-18(2-3-21(19)24(16)26)17-4-7-25-8-5-17/h2-5,7-8,12-13,20H,6,9-11,14-15H2,1H3/t20-/m0/s1
InChIKeyVNVYYEDSHAAIJC-FQEVSTJZSA-N
MW404.47 g/mol
LogP3.24
Rot. Bonds4

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

4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 122641870) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID122641870
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(-c3ccncc3)ccc1-2
InChIInChI=1S/C24H24N2O4/c1-16-22(27)13-23(30-15-20-14-28-10-11-29-20)26-9-6-19-12-18(2-3-21(19)24(16)26)17-4-7-25-8-5-17/h2-5,7-8,12-13,20H,6,9-11,14-15H2,1H3/t20-/m0/s1
InChIKeyVNVYYEDSHAAIJC-FQEVSTJZSA-N
XLogP3.24
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
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-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 122641870) is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(-c3ccncc3)ccc1-2.
What is the InChIKey of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is VNVYYEDSHAAIJC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-16-22(27)13-23(30-15-20-14-28-10-11-29-20)26-9-6-19-12-18(2-3-21(19)24(16)26)17-4-7-25-8-5-17/h2-5,7-8,12-13,20H,6,9-11,14-15H2,1H3/t20-/m0/s1.
What are the key properties of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one?
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 404.47 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 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-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 122641870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).