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

C47H45ClN2O7 — CID 161345212

IUPAC4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(Cl)cc1=O)CCc1cc(OCc3ccccc3)ccc1-2.Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(OCc3ccccc3)ccc1-2
InChIInChI=1S/C26H27NO5.C21H18ClNO2/c1-18-24(28)14-25(32-17-22-16-29-11-12-30-22)27-10-9-20-13-21(7-8-23(20)26(18)27)31-15-19-5-3-2-4-6-19;1-14-19(24)12-20(22)23-10-9-16-11-17(7-8-18(16)21(14)23)25-13-15-5-3-2-4-6-15/h2-8,13-14,22H,9-12,15-17H2,1H3;2-8,11-12H,9-10,13H2,1H3/t22-;/m0./s1
InChIKeyVNEVZOFSFQOFIM-FTBISJDPSA-N
MW785.34 g/mol
LogP8.37
Rot. Bonds9

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

4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 161345212) has the molecular formula C47H45ClN2O7 and a molecular weight of 785.34 g/mol. Its IUPAC name is 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID161345212
Molecular FormulaC47H45ClN2O7
Molecular Weight785.34 g/mol
Exact Mass784.29
IUPAC Name4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(Cl)cc1=O)CCc1cc(OCc3ccccc3)ccc1-2.Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(OCc3ccccc3)ccc1-2
InChIInChI=1S/C26H27NO5.C21H18ClNO2/c1-18-24(28)14-25(32-17-22-16-29-11-12-30-22)27-10-9-20-13-21(7-8-23(20)26(18)27)31-15-19-5-3-2-4-6-19;1-14-19(24)12-20(22)23-10-9-16-11-17(7-8-18(16)21(14)23)25-13-15-5-3-2-4-6-15/h2-8,13-14,22H,9-12,15-17H2,1H3;2-8,11-12H,9-10,13H2,1H3/t22-;/m0./s1
InChIKeyVNEVZOFSFQOFIM-FTBISJDPSA-N
XLogP8.37
TPSA90.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.34
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one with MolForge

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Related Compounds

9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 170067506
4-(1,4-dioxan-2-ylmethoxy)-9-ethoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 145172990
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 146406571
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641870
1-methyl-4-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641939
methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate
CID 122642064
9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 155017407
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
9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122650348
4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1,9-dimethyl-6,7-dihydrobenzo[a]quinolizin-2-one;N-[[(2R)-1,4-dioxan-2-yl]methyl]-1,9-dimethyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-imine
CID 162102008
2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118609950
9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641932

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one (CID 161345212) is 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(Cl)cc1=O)CCc1cc(OCc3ccccc3)ccc1-2.Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(OCc3ccccc3)ccc1-2.
What is the InChIKey of 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is VNEVZOFSFQOFIM-FTBISJDPSA-N. The full InChI is InChI=1S/C26H27NO5.C21H18ClNO2/c1-18-24(28)14-25(32-17-22-16-29-11-12-30-22)27-10-9-20-13-21(7-8-23(20)26(18)27)31-15-19-5-3-2-4-6-19;1-14-19(24)12-20(22)23-10-9-16-11-17(7-8-18(16)21(14)23)25-13-15-5-3-2-4-6-15/h2-8,13-14,22H,9-12,15-17H2,1H3;2-8,11-12H,9-10,13H2,1H3/t22-;/m0./s1.
What are the key properties of 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one?
4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 785.34 g/mol, XLogP of 8.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 161345212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).