5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline

C31H34BrN3O2P2 — CID 157268291

IUPAC5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline
SMILESBrc1cccc2ncccc12.CP(C)(=O)c1cccc2c1CCCN2.CP(C)(=O)c1cccc2ncccc12
InChIInChI=1S/C11H16NOP.C11H12NOP.C9H6BrN/c2*1-14(2,13)11-7-3-6-10-9(11)5-4-8-12-10;10-8-4-1-5-9-7(8)3-2-6-11-9/h3,6-7,12H,4-5,8H2,1-2H3;3-8H,1-2H3;1-6H
InChIKeyAYGAHKQUQPQZLH-UHFFFAOYSA-N
MW622.48 g/mol
LogP7.77
Rot. Bonds2

About 5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline

5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline (PubChem CID 157268291) has the molecular formula C31H34BrN3O2P2 and a molecular weight of 622.48 g/mol. Its IUPAC name is 5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline
PubChem CID157268291
Molecular FormulaC31H34BrN3O2P2
Molecular Weight622.48 g/mol
Exact Mass621.13
IUPAC Name5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline
SMILESBrc1cccc2ncccc12.CP(C)(=O)c1cccc2c1CCCN2.CP(C)(=O)c1cccc2ncccc12
InChIInChI=1S/C11H16NOP.C11H12NOP.C9H6BrN/c2*1-14(2,13)11-7-3-6-10-9(11)5-4-8-12-10;10-8-4-1-5-9-7(8)3-2-6-11-9/h3,6-7,12H,4-5,8H2,1-2H3;3-8H,1-2H3;1-6H
InChIKeyAYGAHKQUQPQZLH-UHFFFAOYSA-N
XLogP7.77
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.48
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromoquinoline;ethane
CID 142484600
5-ethylsulfanylquinoline;5-ethylsulfonylquinoline;5-ethylsulfonyl-1,2,3,4-tetrahydroquinoline;quinoline-5-thiol
CID 159860582
5-[(2-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline
CID 115104408
2-(1,2,3,4-tetrahydroquinolin-5-yl)-[1,3]thiazolo[5,4-b]pyridine
CID 65335790
1,2,3,4-tetrahydro-1,5-naphthyridine
CID 6917495
8-dimethylphosphorylquinolin-4-amine
CID 146014257
N-(3-chloro-2-pyridinyl)-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 103094226
N-(2-bromo-5-methylphenyl)-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 82747600
1,2,3,4-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline
CID 68764473
5-methoxy-1,2,3,4-tetrahydroquinoline;dihydrochloride
CID 133058760
5-propan-2-ylsulfonyl-1,2,3,4-tetrahydroquinoline
CID 135388396
3-bromo-N-(1,2,3,4-tetrahydroquinolin-6-yl)pyridine-2-carboxamide
CID 107519997

Frequently Asked Questions

What is the IUPAC name of 5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline (CID 157268291) is 5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline is Brc1cccc2ncccc12.CP(C)(=O)c1cccc2c1CCCN2.CP(C)(=O)c1cccc2ncccc12.
What is the InChIKey of 5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline?
The InChIKey is AYGAHKQUQPQZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NOP.C11H12NOP.C9H6BrN/c2*1-14(2,13)11-7-3-6-10-9(11)5-4-8-12-10;10-8-4-1-5-9-7(8)3-2-6-11-9/h3,6-7,12H,4-5,8H2,1-2H3;3-8H,1-2H3;1-6H.
What are the key properties of 5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline?
5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline has a molecular weight of 622.48 g/mol, XLogP of 7.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoquinoline;5-dimethylphosphorylquinoline;5-dimethylphosphoryl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 157268291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).