[1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate

C32H43N3O9 — CID 45118244

IUPAC[1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCCCc1nc2c(OC)c(OC)c(OC)cc2c(=O)n1CC(CN1CCCCC1)OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H43N3O9/c1-8-12-26-33-27-22(17-25(40-4)29(42-6)30(27)43-7)31(36)35(26)19-21(18-34-13-10-9-11-14-34)44-32(37)20-15-23(38-2)28(41-5)24(16-20)39-3/h15-17,21H,8-14,18-19H2,1-7H3
InChIKeyIPMCRYAJBPSBMF-UHFFFAOYSA-N
MW613.71 g/mol
LogP4.11
Rot. Bonds14

About [1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate

[1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 45118244) has the molecular formula C32H43N3O9 and a molecular weight of 613.71 g/mol. Its IUPAC name is [1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID45118244
Molecular FormulaC32H43N3O9
Molecular Weight613.71 g/mol
Exact Mass613.30
IUPAC Name[1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCCCc1nc2c(OC)c(OC)c(OC)cc2c(=O)n1CC(CN1CCCCC1)OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H43N3O9/c1-8-12-26-33-27-22(17-25(40-4)29(42-6)30(27)43-7)31(36)35(26)19-21(18-34-13-10-9-11-14-34)44-32(37)20-15-23(38-2)28(41-5)24(16-20)39-3/h15-17,21H,8-14,18-19H2,1-7H3
InChIKeyIPMCRYAJBPSBMF-UHFFFAOYSA-N
XLogP4.11
TPSA119.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 937091
[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 4728879
[(2R)-1-morpholin-4-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 844388
N-[2-(azepan-1-ylmethyl)-1-propylbenzimidazol-5-yl]-3,4,5-trimethoxybenzamide
CID 46263978
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743
[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4-dimethoxybenzoate
CID 4728880
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952647
ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 93126198
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate
CID 110176709
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
CID 6549568
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150

Frequently Asked Questions

What is the IUPAC name of [1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate (CID 45118244) is [1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate is CCCc1nc2c(OC)c(OC)c(OC)cc2c(=O)n1CC(CN1CCCCC1)OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is IPMCRYAJBPSBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O9/c1-8-12-26-33-27-22(17-25(40-4)29(42-6)30(27)43-7)31(36)35(26)19-21(18-34-13-10-9-11-14-34)44-32(37)20-15-23(38-2)28(41-5)24(16-20)39-3/h15-17,21H,8-14,18-19H2,1-7H3.
What are the key properties of [1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate?
[1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 613.71 g/mol, XLogP of 4.11, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 45118244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).