pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

C23H30N2O3 — CID 3105817

IUPACpentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccn1
InChIInChI=1S/C23H30N2O3/c1-5-6-9-12-28-22(27)19-15(2)25-17-13-23(3,4)14-18(26)20(17)21(19)16-10-7-8-11-24-16/h7-8,10-11,21,25H,5-6,9,12-14H2,1-4H3
InChIKeyNIVKXQPUNUJJTD-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.42
Rot. Bonds6

About pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3105817) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID3105817
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Namepentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccn1
InChIInChI=1S/C23H30N2O3/c1-5-6-9-12-28-22(27)19-15(2)25-17-13-23(3,4)14-18(26)20(17)21(19)16-10-7-8-11-24-16/h7-8,10-11,21,25H,5-6,9,12-14H2,1-4H3
InChIKeyNIVKXQPUNUJJTD-UHFFFAOYSA-N
XLogP4.42
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105965
pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989460
pentyl (4S)-4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989407
butyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 625829
pentyl (4S)-4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989861
pentyl (4R)-4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989860
pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989588
butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989315
pentyl 4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105944
pentyl (4S)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38988760
pentyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989925
pentyl (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989876

Frequently Asked Questions

What is the IUPAC name of pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 3105817) is pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccn1.
What is the InChIKey of pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NIVKXQPUNUJJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-5-6-9-12-28-22(27)19-15(2)25-17-13-23(3,4)14-18(26)20(17)21(19)16-10-7-8-11-24-16/h7-8,10-11,21,25H,5-6,9,12-14H2,1-4H3.
What are the key properties of pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3105817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).