4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline

C44H61N5O — CID 157325061

IUPAC4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline
SMILESCC(C)N1CCCc2ccccc21.CC(C)N1CCOc2ccccc21.CC(C)N1CCc2ccccc21.CC(C)N1CCc2cccnc21
InChIInChI=1S/C12H17N.C11H15NO.C11H15N.C10H14N2/c1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-9(2)12-7-8-13-11-6-4-3-5-10(11)12;1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)12-7-5-9-4-3-6-11-10(9)12/h3-4,6,8,10H,5,7,9H2,1-2H3;3-6,9H,7-8H2,1-2H3;3-6,9H,7-8H2,1-2H3;3-4,6,8H,5,7H2,1-2H3
InChIKeyBEPRPBLLOCEIOP-UHFFFAOYSA-N
MW676.01 g/mol
LogP9.45
Rot. Bonds4

About 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline

4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline (PubChem CID 157325061) has the molecular formula C44H61N5O and a molecular weight of 676.01 g/mol. Its IUPAC name is 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline
PubChem CID157325061
Molecular FormulaC44H61N5O
Molecular Weight676.01 g/mol
Exact Mass675.49
IUPAC Name4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline
SMILESCC(C)N1CCCc2ccccc21.CC(C)N1CCOc2ccccc21.CC(C)N1CCc2ccccc21.CC(C)N1CCc2cccnc21
InChIInChI=1S/C12H17N.C11H15NO.C11H15N.C10H14N2/c1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-9(2)12-7-8-13-11-6-4-3-5-10(11)12;1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)12-7-5-9-4-3-6-11-10(9)12/h3-4,6,8,10H,5,7,9H2,1-2H3;3-6,9H,7-8H2,1-2H3;3-6,9H,7-8H2,1-2H3;3-4,6,8H,5,7H2,1-2H3
InChIKeyBEPRPBLLOCEIOP-UHFFFAOYSA-N
XLogP9.45
TPSA35.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.01
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline with MolForge

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Related Compounds

3-(2-Methoxyphenyl)-2-phenyl-4,5-dihydroimidazo[1,2-a]quinolin-10-ium bromide
CID 16196147
2-[1-[7-[5-[2-(dimethylamino)ethoxy]indol-1-yl]-1,8-naphthyridin-2-yl]indol-5-yl]oxy-N,N-dimethylethanamine
CID 163196416
(1R)-1-naphthalen-1-yl-N-[(4-pyridin-2-yl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]ethanamine
CID 60202361
N,N-dimethyl-2-[4-[3-(4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine
CID 166175652
2-[4-[3-(8-methoxy-4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 172173083
N,N-dimethyl-2-[4-[3-[1-(trifluoromethyl)-4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanamine
CID 172173090
[4-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-pyridinyl]-4H-pyrrolo[2,1-c][1,4]benzoxazin-1-yl]methanol
CID 172173095
N,N-dimethyl-2-[4-[3-(8-methyl-4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]ethanamine
CID 172173106
2-[4-[3-(8-fluoro-4H-pyrrolo[2,1-c][1,4]benzoxazin-4-yl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 172173132
2H-Pyrido(3,2-b)-1,4-oxazine, 3,4-dihydro-2-phenyl-4-(1-phenylethyl)-
CID 13212031
2H-Pyrido(3,2-b)-1,4-oxazine, 3,4-dihydro-4-(2-(4-morpholinyl)-1-phenylethyl)-2-phenyl-, trihydrochloride
CID 24844900
2H-Pyrido(3,2-b)-1,4-oxazine, 3,4-dihydro-2-phenyl-4-(1-phenyl-2-(1-piperidinyl)ethyl)-, trihydrochloride
CID 24844906

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline?
The IUPAC name of 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline (CID 157325061) is 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline is CC(C)N1CCCc2ccccc21.CC(C)N1CCOc2ccccc21.CC(C)N1CCc2ccccc21.CC(C)N1CCc2cccnc21.
What is the InChIKey of 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline?
The InChIKey is BEPRPBLLOCEIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.C11H15NO.C11H15N.C10H14N2/c1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-9(2)12-7-8-13-11-6-4-3-5-10(11)12;1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)12-7-5-9-4-3-6-11-10(9)12/h3-4,6,8,10H,5,7,9H2,1-2H3;3-6,9H,7-8H2,1-2H3;3-6,9H,7-8H2,1-2H3;3-4,6,8H,5,7H2,1-2H3.
What are the key properties of 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline?
4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline has a molecular weight of 676.01 g/mol, XLogP of 9.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 157325061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).