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

C47H54N4O6 — CID 162102008

IUPAC4-[[(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
SMILESCc1ccc2c(c1)CCn1c(NC[C@@H]3COCCO3)cc(=O)c(C)c1-2.Cc1ccc2c(c1)CCn1c-2c(C)c(OCc2ccccc2)c/c1=N\C[C@@H]1COCCO1
InChIInChI=1S/C27H30N2O3.C20H24N2O3/c1-19-8-9-24-22(14-19)10-11-29-26(28-16-23-18-30-12-13-31-23)15-25(20(2)27(24)29)32-17-21-6-4-3-5-7-21;1-13-3-4-17-15(9-13)5-6-22-19(10-18(23)14(2)20(17)22)21-11-16-12-24-7-8-25-16/h3-9,14-15,23H,10-13,16-18H2,1-2H3;3-4,9-10,16,21H,5-8,11-12H2,1-2H3/b28-26+;/t23-;16-/m11/s1
InChIKeyZFAAAKUHDSBKDX-OEJQYDCUSA-N
MW770.97 g/mol
LogP6.74
Rot. Bonds8

About 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

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 (PubChem CID 162102008) has the molecular formula C47H54N4O6 and a molecular weight of 770.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID162102008
Molecular FormulaC47H54N4O6
Molecular Weight770.97 g/mol
Exact Mass770.40
IUPAC Name4-[[(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
SMILESCc1ccc2c(c1)CCn1c(NC[C@@H]3COCCO3)cc(=O)c(C)c1-2.Cc1ccc2c(c1)CCn1c-2c(C)c(OCc2ccccc2)c/c1=N\C[C@@H]1COCCO1
InChIInChI=1S/C27H30N2O3.C20H24N2O3/c1-19-8-9-24-22(14-19)10-11-29-26(28-16-23-18-30-12-13-31-23)15-25(20(2)27(24)29)32-17-21-6-4-3-5-7-21;1-13-3-4-17-15(9-13)5-6-22-19(10-18(23)14(2)20(17)22)21-11-16-12-24-7-8-25-16/h3-9,14-15,23H,10-13,16-18H2,1-2H3;3-4,9-10,16,21H,5-8,11-12H2,1-2H3/b28-26+;/t23-;16-/m11/s1
InChIKeyZFAAAKUHDSBKDX-OEJQYDCUSA-N
XLogP6.74
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.97
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)CCn1c(NC[C@@H]3COCCO3)cc(=O)c(C)c1-2.Cc1ccc2c(c1)CCn1c-2c(C)c(OCc2ccccc2)c/c1=N\C[C@@H]1COCCO1.
What is the InChIKey of 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?
The InChIKey is ZFAAAKUHDSBKDX-OEJQYDCUSA-N. The full InChI is InChI=1S/C27H30N2O3.C20H24N2O3/c1-19-8-9-24-22(14-19)10-11-29-26(28-16-23-18-30-12-13-31-23)15-25(20(2)27(24)29)32-17-21-6-4-3-5-7-21;1-13-3-4-17-15(9-13)5-6-22-19(10-18(23)14(2)20(17)22)21-11-16-12-24-7-8-25-16/h3-9,14-15,23H,10-13,16-18H2,1-2H3;3-4,9-10,16,21H,5-8,11-12H2,1-2H3/b28-26+;/t23-;16-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 770.97 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162102008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).