2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

C26H35NO6 — CID 2869642

IUPAC2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1cc(OC)c(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C26H35NO6/c1-14(2)13-33-25(29)22-15(3)27-17-11-26(4,5)12-18(28)24(17)23(22)16-9-20(31-7)21(32-8)10-19(16)30-6/h9-10,14,23,27H,11-13H2,1-8H3
InChIKeyIOCYJGBMSWQBGX-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.52
Rot. Bonds7

About 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2869642) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2869642
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1cc(OC)c(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C26H35NO6/c1-14(2)13-33-25(29)22-15(3)27-17-11-26(4,5)12-18(28)24(17)23(22)16-9-20(31-7)21(32-8)10-19(16)30-6/h9-10,14,23,27H,11-13H2,1-8H3
InChIKeyIOCYJGBMSWQBGX-UHFFFAOYSA-N
XLogP4.52
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2869642) is 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is COc1cc(OC)c(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is IOCYJGBMSWQBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6/c1-14(2)13-33-25(29)22-15(3)27-17-11-26(4,5)12-18(28)24(17)23(22)16-9-20(31-7)21(32-8)10-19(16)30-6/h9-10,14,23,27H,11-13H2,1-8H3.
What are the key properties of 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2869642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).