tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

C54H76N6O6S2 — CID 157345233

IUPACtert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
SMILESCOc1nc(C)cc(C)c1CN1CCCc2sc([C@H](C)C3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2C1=O.Cc1cc(C)c(CN2CCCc3sc([C@H](C)C4CCNCC4)c(C)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C30H43N3O4S.C24H33N3O2S/c1-18-16-19(2)31-27(36-8)23(18)17-33-13-9-10-24-25(28(33)34)21(4)26(38-24)20(3)22-11-14-32(15-12-22)29(35)37-30(5,6)7;1-14-12-15(2)26-23(28)19(14)13-27-11-5-6-20-21(24(27)29)17(4)22(30-20)16(3)18-7-9-25-10-8-18/h16,20,22H,9-15,17H2,1-8H3;12,16,18,25H,5-11,13H2,1-4H3,(H,26,28)/t20-;16-/m11/s1
InChIKeyBGWOMOWLYGQULC-ZHNRNIPPSA-N
MW969.37 g/mol
LogP10.47
Rot. Bonds9

About tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (PubChem CID 157345233) has the molecular formula C54H76N6O6S2 and a molecular weight of 969.37 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
PubChem CID157345233
Molecular FormulaC54H76N6O6S2
Molecular Weight969.37 g/mol
Exact Mass968.53
IUPAC Nametert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
SMILESCOc1nc(C)cc(C)c1CN1CCCc2sc([C@H](C)C3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2C1=O.Cc1cc(C)c(CN2CCCc3sc([C@H](C)C4CCNCC4)c(C)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C30H43N3O4S.C24H33N3O2S/c1-18-16-19(2)31-27(36-8)23(18)17-33-13-9-10-24-25(28(33)34)21(4)26(38-24)20(3)22-11-14-32(15-12-22)29(35)37-30(5,6)7;1-14-12-15(2)26-23(28)19(14)13-27-11-5-6-20-21(24(27)29)17(4)22(30-20)16(3)18-7-9-25-10-8-18/h16,20,22H,9-15,17H2,1-8H3;12,16,18,25H,5-11,13H2,1-4H3,(H,26,28)/t20-;16-/m11/s1
InChIKeyBGWOMOWLYGQULC-ZHNRNIPPSA-N
XLogP10.47
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.37
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one with MolForge

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Related Compounds

tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 159651493
tert-butyl 4-[(1R)-1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-methylidene-6,7-dihydrothieno[3,2-c]pyridin-2-yl]ethyl]piperidine-1-carboxylate;ethane
CID 145222653
2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 134587832
5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 139556710
2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 126642725
2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 130267041
5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 130267847
tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate
CID 121305332
tert-butyl 4-[[5-[5-(2-methoxy-4,6-dimethyl-3-pyridinyl)pentyl]-3-methyl-4-methylsulfanylcarbonylthiophen-2-yl]methyl]piperidine-1-carboxylate
CID 145396271
tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate
CID 140752523
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]oxy-3,4-dihydroisoquinolin-1-one
CID 118616024
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane
CID 159972453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
The IUPAC name of tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (CID 157345233) is tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.
What is the SMILES notation for tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
The canonical SMILES for tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is COc1nc(C)cc(C)c1CN1CCCc2sc([C@H](C)C3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2C1=O.Cc1cc(C)c(CN2CCCc3sc([C@H](C)C4CCNCC4)c(C)c3C2=O)c(=O)[nH]1.
What is the InChIKey of tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
The InChIKey is BGWOMOWLYGQULC-ZHNRNIPPSA-N. The full InChI is InChI=1S/C30H43N3O4S.C24H33N3O2S/c1-18-16-19(2)31-27(36-8)23(18)17-33-13-9-10-24-25(28(33)34)21(4)26(38-24)20(3)22-11-14-32(15-12-22)29(35)37-30(5,6)7;1-14-12-15(2)26-23(28)19(14)13-27-11-5-6-20-21(24(27)29)17(4)22(30-20)16(3)18-7-9-25-10-8-18/h16,20,22H,9-15,17H2,1-8H3;12,16,18,25H,5-11,13H2,1-4H3,(H,26,28)/t20-;16-/m11/s1.
What are the key properties of tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one has a molecular weight of 969.37 g/mol, XLogP of 10.47, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is sourced from PubChem (CID 157345233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).