7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one

C30H31ClN4O4 — CID 166817709

IUPAC7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
SMILESC=CC(=O)N1CC(Cn2c(=O)c(OCCCN(C)C)nc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
InChIInChI=1S/C30H31ClN4O4/c1-4-28(37)34-16-19(17-34)18-35-27-15-25(31)24(23-13-21(36)12-20-8-5-6-9-22(20)23)14-26(27)32-29(30(35)38)39-11-7-10-33(2)3/h4-6,8-9,12-15,19,36H,1,7,10-11,16-18H2,2-3H3
InChIKeyOKVKTEDISUVEJW-UHFFFAOYSA-N
MW547.06 g/mol
LogP4.55
Rot. Bonds9

About 7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one

7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one (PubChem CID 166817709) has the molecular formula C30H31ClN4O4 and a molecular weight of 547.06 g/mol. Its IUPAC name is 7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one.

Molecular Properties

Compound Name7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
PubChem CID166817709
Molecular FormulaC30H31ClN4O4
Molecular Weight547.06 g/mol
Exact Mass546.20
IUPAC Name7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
SMILESC=CC(=O)N1CC(Cn2c(=O)c(OCCCN(C)C)nc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
InChIInChI=1S/C30H31ClN4O4/c1-4-28(37)34-16-19(17-34)18-35-27-15-25(31)24(23-13-21(36)12-20-8-5-6-9-22(20)23)14-26(27)32-29(30(35)38)39-11-7-10-33(2)3/h4-6,8-9,12-15,19,36H,1,7,10-11,16-18H2,2-3H3
InChIKeyOKVKTEDISUVEJW-UHFFFAOYSA-N
XLogP4.55
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
CID 166817715
3-[[7-chloro-4-[2-(dimethylamino)ethyl]-6-(3-hydroxynaphthalen-1-yl)-2,3-dioxoquinoxalin-1-yl]methyl]azetidine-1-carboxylic acid
CID 175334385
6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
CID 166816491
6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione
CID 166816496
7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one
CID 166817839
6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 146242467
(2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 163521790
6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one
CID 146247939
1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135275353
1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019100
6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
CID 166816406
tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate
CID 166816529

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one?
The IUPAC name of 7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one (CID 166817709) is 7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one.
What is the SMILES notation for 7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one?
The canonical SMILES for 7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one is C=CC(=O)N1CC(Cn2c(=O)c(OCCCN(C)C)nc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1.
What is the InChIKey of 7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one?
The InChIKey is OKVKTEDISUVEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O4/c1-4-28(37)34-16-19(17-34)18-35-27-15-25(31)24(23-13-21(36)12-20-8-5-6-9-22(20)23)14-26(27)32-29(30(35)38)39-11-7-10-33(2)3/h4-6,8-9,12-15,19,36H,1,7,10-11,16-18H2,2-3H3.
What are the key properties of 7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one?
7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one has a molecular weight of 547.06 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one is sourced from PubChem (CID 166817709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).