9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

C27H34N2O6 — CID 145172983

IUPAC9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCOC[C@@H](COc1cc(=O)c(C)c2n1CCc1cc(OC3CCN(C(=O)C4CC4)C3)ccc1-2)OC
InChIInChI=1S/C27H34N2O6/c1-17-24(30)13-25(34-16-22(33-3)15-32-2)29-11-8-19-12-20(6-7-23(19)26(17)29)35-21-9-10-28(14-21)27(31)18-4-5-18/h6-7,12-13,18,21-22H,4-5,8-11,14-16H2,1-3H3/t21?,22-/m0/s1
InChIKeyOVVIDUCRAZQACW-KEKNWZKVSA-N
MW482.58 g/mol
LogP2.81
Rot. Bonds9

About 9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 145172983) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID145172983
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCOC[C@@H](COc1cc(=O)c(C)c2n1CCc1cc(OC3CCN(C(=O)C4CC4)C3)ccc1-2)OC
InChIInChI=1S/C27H34N2O6/c1-17-24(30)13-25(34-16-22(33-3)15-32-2)29-11-8-19-12-20(6-7-23(19)26(17)29)35-21-9-10-28(14-21)27(31)18-4-5-18/h6-7,12-13,18,21-22H,4-5,8-11,14-16H2,1-3H3/t21?,22-/m0/s1
InChIKeyOVVIDUCRAZQACW-KEKNWZKVSA-N
XLogP2.81
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 145172983) is 9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is COC[C@@H](COc1cc(=O)c(C)c2n1CCc1cc(OC3CCN(C(=O)C4CC4)C3)ccc1-2)OC.
What is the InChIKey of 9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is OVVIDUCRAZQACW-KEKNWZKVSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-17-24(30)13-25(34-16-22(33-3)15-32-2)29-11-8-19-12-20(6-7-23(19)26(17)29)35-21-9-10-28(14-21)27(31)18-4-5-18/h6-7,12-13,18,21-22H,4-5,8-11,14-16H2,1-3H3/t21?,22-/m0/s1.
What are the key properties of 9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 482.58 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 145172983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).