2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine

C26H37NO3 — CID 118610064

IUPAC2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine
SMILESCC(C)CCc1ccc2c(c1)CCN1CC=C(OC[C@@H]3COCCO3)C(C(C)C)=C21
InChIInChI=1S/C26H37NO3/c1-18(2)5-6-20-7-8-23-21(15-20)9-11-27-12-10-24(25(19(3)4)26(23)27)30-17-22-16-28-13-14-29-22/h7-8,10,15,18-19,22H,5-6,9,11-14,16-17H2,1-4H3/t22-/m0/s1
InChIKeyMYUVOABLEZLPEF-QFIPXVFZSA-N
MW411.59 g/mol
LogP4.83
Rot. Bonds7

About 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine

2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine (PubChem CID 118610064) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine.

Molecular Properties

Compound Name2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine
PubChem CID118610064
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine
SMILESCC(C)CCc1ccc2c(c1)CCN1CC=C(OC[C@@H]3COCCO3)C(C(C)C)=C21
InChIInChI=1S/C26H37NO3/c1-18(2)5-6-20-7-8-23-21(15-20)9-11-27-12-10-24(25(19(3)4)26(23)27)30-17-22-16-28-13-14-29-22/h7-8,10,15,18-19,22H,5-6,9,11-14,16-17H2,1-4H3/t22-/m0/s1
InChIKeyMYUVOABLEZLPEF-QFIPXVFZSA-N
XLogP4.83
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine?
The IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine (CID 118610064) is 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine.
What is the SMILES notation for 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine?
The canonical SMILES for 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine is CC(C)CCc1ccc2c(c1)CCN1CC=C(OC[C@@H]3COCCO3)C(C(C)C)=C21.
What is the InChIKey of 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine?
The InChIKey is MYUVOABLEZLPEF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H37NO3/c1-18(2)5-6-20-7-8-23-21(15-20)9-11-27-12-10-24(25(19(3)4)26(23)27)30-17-22-16-28-13-14-29-22/h7-8,10,15,18-19,22H,5-6,9,11-14,16-17H2,1-4H3/t22-/m0/s1.
What are the key properties of 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine?
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine has a molecular weight of 411.59 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine is sourced from PubChem (CID 118610064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).