7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine

C25H25BrN2O3 — CID 155679556

IUPAC7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine
SMILESCOc1ccc(CNc2c(C#CCOC3CCCCO3)cnc3cc(Br)ccc23)cc1
InChIInChI=1S/C25H25BrN2O3/c1-29-21-10-7-18(8-11-21)16-28-25-19(5-4-14-31-24-6-2-3-13-30-24)17-27-23-15-20(26)9-12-22(23)25/h7-12,15,17,24H,2-3,6,13-14,16H2,1H3,(H,27,28)
InChIKeyRXPFFYWOFXIXTC-UHFFFAOYSA-N
MW481.39 g/mol
LogP5.51
Rot. Bonds6

About 7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine

7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine (PubChem CID 155679556) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is 7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine.

Molecular Properties

Compound Name7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine
PubChem CID155679556
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC Name7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine
SMILESCOc1ccc(CNc2c(C#CCOC3CCCCO3)cnc3cc(Br)ccc23)cc1
InChIInChI=1S/C25H25BrN2O3/c1-29-21-10-7-18(8-11-21)16-28-25-19(5-4-14-31-24-6-2-3-13-30-24)17-27-23-15-20(26)9-12-22(23)25/h7-12,15,17,24H,2-3,6,13-14,16H2,1H3,(H,27,28)
InChIKeyRXPFFYWOFXIXTC-UHFFFAOYSA-N
XLogP5.51
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile
CID 78885590
7-bromo-1-[(4-methoxyphenyl)methyl]-2-(oxolan-2-ylmethyl)pyrrolo[3,2-c]quinoline
CID 155679597
2-[3-(5-chloro-2-methoxyphenyl)prop-2-ynoxy]oxane
CID 146002899
2-(3-naphthalen-1-ylprop-2-ynoxy)oxane
CID 146003722
tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate
CID 140964048
3-bromo-N,1-bis[(4-methoxyphenyl)methyl]-2-(oxan-2-yloxymethyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-c]quinolin-4-amine
CID 155679614
6-chloro-4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile;hydrochloride
CID 71779770
7-bromo-4-chloro-N-[(4-methoxyphenyl)methyl]quinoline-3-sulfonamide
CID 168991112
2-[(4-methoxyphenyl)methoxy]oxolane
CID 10899818
2-[2-(4-methoxyphenyl)prop-2-enoxy]oxane
CID 11265153
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
2-(3-phenylprop-2-ynoxy)oxane
CID 11665682

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine?
The IUPAC name of 7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine (CID 155679556) is 7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine.
What is the SMILES notation for 7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine?
The canonical SMILES for 7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine is COc1ccc(CNc2c(C#CCOC3CCCCO3)cnc3cc(Br)ccc23)cc1.
What is the InChIKey of 7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine?
The InChIKey is RXPFFYWOFXIXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c1-29-21-10-7-18(8-11-21)16-28-25-19(5-4-14-31-24-6-2-3-13-30-24)17-27-23-15-20(26)9-12-22(23)25/h7-12,15,17,24H,2-3,6,13-14,16H2,1H3,(H,27,28).
What are the key properties of 7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine?
7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine has a molecular weight of 481.39 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine is sourced from PubChem (CID 155679556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).