7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one

C29H42N4O3S — CID 126642731

IUPAC7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
SMILESCCOC1CN([C@H]2CC[C@H](CCNC3CNC(=O)c4c(C)csc43)CC2Cc2c(C)cc(C)[nH]c2=O)C1
InChIInChI=1S/C29H42N4O3S/c1-5-36-22-14-33(15-22)25-7-6-20(11-21(25)12-23-17(2)10-19(4)32-28(23)34)8-9-30-24-13-31-29(35)26-18(3)16-37-27(24)26/h10,16,20-22,24-25,30H,5-9,11-15H2,1-4H3,(H,31,35)(H,32,34)/t20-,21?,24?,25+/m1/s1
InChIKeyHKBBOIXNCPJDAL-MMQDLKIISA-N
MW526.75 g/mol
LogP3.87
Rot. Bonds9

About 7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one

7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one (PubChem CID 126642731) has the molecular formula C29H42N4O3S and a molecular weight of 526.75 g/mol. Its IUPAC name is 7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
PubChem CID126642731
Molecular FormulaC29H42N4O3S
Molecular Weight526.75 g/mol
Exact Mass526.30
IUPAC Name7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
SMILESCCOC1CN([C@H]2CC[C@H](CCNC3CNC(=O)c4c(C)csc43)CC2Cc2c(C)cc(C)[nH]c2=O)C1
InChIInChI=1S/C29H42N4O3S/c1-5-36-22-14-33(15-22)25-7-6-20(11-21(25)12-23-17(2)10-19(4)32-28(23)34)8-9-30-24-13-31-29(35)26-18(3)16-37-27(24)26/h10,16,20-22,24-25,30H,5-9,11-15H2,1-4H3,(H,31,35)(H,32,34)/t20-,21?,24?,25+/m1/s1
InChIKeyHKBBOIXNCPJDAL-MMQDLKIISA-N
XLogP3.87
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.75
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one?
The IUPAC name of 7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one (CID 126642731) is 7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one is CCOC1CN([C@H]2CC[C@H](CCNC3CNC(=O)c4c(C)csc43)CC2Cc2c(C)cc(C)[nH]c2=O)C1.
What is the InChIKey of 7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one?
The InChIKey is HKBBOIXNCPJDAL-MMQDLKIISA-N. The full InChI is InChI=1S/C29H42N4O3S/c1-5-36-22-14-33(15-22)25-7-6-20(11-21(25)12-23-17(2)10-19(4)32-28(23)34)8-9-30-24-13-31-29(35)26-18(3)16-37-27(24)26/h10,16,20-22,24-25,30H,5-9,11-15H2,1-4H3,(H,31,35)(H,32,34)/t20-,21?,24?,25+/m1/s1.
What are the key properties of 7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one?
7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one has a molecular weight of 526.75 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(1S,4S)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(3-ethoxyazetidin-1-yl)cyclohexyl]ethylamino]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 126642731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).