1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one

C28H30N4O4S — CID 143375701

IUPAC1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one
SMILESCOc1ccc2c(-c3nccs3)cc(=O)n(CN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C28H30N4O4S/c1-34-21-3-4-22-23(28-29-8-13-37-28)16-27(33)32(24(22)15-21)18-31-9-6-20(7-10-31)30-17-19-2-5-25-26(14-19)36-12-11-35-25/h2-5,8,13-16,20,30H,6-7,9-12,17-18H2,1H3
InChIKeyXPUPUBUHZWNFAN-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.12
Rot. Bonds7

About 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one

1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one (PubChem CID 143375701) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one.

Molecular Properties

Compound Name1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one
PubChem CID143375701
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one
SMILESCOc1ccc2c(-c3nccs3)cc(=O)n(CN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C28H30N4O4S/c1-34-21-3-4-22-23(28-29-8-13-37-28)16-27(33)32(24(22)15-21)18-31-9-6-20(7-10-31)30-17-19-2-5-25-26(14-19)36-12-11-35-25/h2-5,8,13-16,20,30H,6-7,9-12,17-18H2,1H3
InChIKeyXPUPUBUHZWNFAN-UHFFFAOYSA-N
XLogP4.12
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one
CID 143375742
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinolin-2-one
CID 15985442
(E)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-4-yl]prop-2-enal
CID 88867620
1-(1,3-dioxolan-2-ylmethyl)-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one
CID 59397976
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxy-1-methylquinolin-2-one
CID 139356293
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride
CID 67539031
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide
CID 158569939
ethyl (Z)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoate
CID 59398096
1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinolin-2-one;2,2,2-trifluoroacetic acid
CID 56834757
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoxalin-2-one
CID 59398270
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-4-methylquinolin-2-one
CID 59397839
4-amino-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one
CID 59398359

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one?
The IUPAC name of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one (CID 143375701) is 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one.
What is the SMILES notation for 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one?
The canonical SMILES for 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one is COc1ccc2c(-c3nccs3)cc(=O)n(CN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.
What is the InChIKey of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one?
The InChIKey is XPUPUBUHZWNFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-34-21-3-4-22-23(28-29-8-13-37-28)16-27(33)32(24(22)15-21)18-31-9-6-20(7-10-31)30-17-19-2-5-25-26(14-19)36-12-11-35-25/h2-5,8,13-16,20,30H,6-7,9-12,17-18H2,1H3.
What are the key properties of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one?
1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one has a molecular weight of 518.64 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-(1,3-thiazol-2-yl)quinolin-2-one is sourced from PubChem (CID 143375701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).