1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde

C19H30NO5P — CID 90324894

IUPAC1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde
SMILESCCCCN1c2cc(O)c(C=O)cc2C(CP(=O)(OC)OC)CC1(C)C
InChIInChI=1S/C19H30NO5P/c1-6-7-8-20-17-10-18(22)14(12-21)9-16(17)15(11-19(20,2)3)13-26(23,24-4)25-5/h9-10,12,15,22H,6-8,11,13H2,1-5H3
InChIKeyQPYXJTMCXASBLP-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.56
Rot. Bonds8

About 1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde

1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde (PubChem CID 90324894) has the molecular formula C19H30NO5P and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde.

Molecular Properties

Compound Name1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde
PubChem CID90324894
Molecular FormulaC19H30NO5P
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Name1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde
SMILESCCCCN1c2cc(O)c(C=O)cc2C(CP(=O)(OC)OC)CC1(C)C
InChIInChI=1S/C19H30NO5P/c1-6-7-8-20-17-10-18(22)14(12-21)9-16(17)15(11-19(20,2)3)13-26(23,24-4)25-5/h9-10,12,15,22H,6-8,11,13H2,1-5H3
InChIKeyQPYXJTMCXASBLP-UHFFFAOYSA-N
XLogP4.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinoline-6-carbaldehyde
CID 99130484
7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinoline-6-carbaldehyde
CID 50863540
butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate
CID 118457223
N-[[(4R)-1-butyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methyl]ethanamine
CID 125047278
(4S)-1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbaldehyde
CID 99130482
1-(1-butyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-methylmethanamine
CID 133203032
2-methoxy-N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
CID 50863864
4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid
CID 58049194
N-[[(4R)-7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl]methyl]ethanamine
CID 125047021
3-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50862678
[1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid
CID 142983714
N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-2-carboxamide
CID 50863863

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde?
The IUPAC name of 1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde (CID 90324894) is 1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde.
What is the SMILES notation for 1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde?
The canonical SMILES for 1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde is CCCCN1c2cc(O)c(C=O)cc2C(CP(=O)(OC)OC)CC1(C)C.
What is the InChIKey of 1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde?
The InChIKey is QPYXJTMCXASBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30NO5P/c1-6-7-8-20-17-10-18(22)14(12-21)9-16(17)15(11-19(20,2)3)13-26(23,24-4)25-5/h9-10,12,15,22H,6-8,11,13H2,1-5H3.
What are the key properties of 1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde?
1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde has a molecular weight of 383.43 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(dimethoxyphosphorylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinoline-6-carbaldehyde is sourced from PubChem (CID 90324894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).