1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione

C27H31N5O2S — CID 164871701

IUPAC1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione
SMILESCc1cc2c(c(-c3ccnc4cc(CN5C(=O)CCN(C)C5=O)sc34)c1)N([C@H]1CCNC1)CCC2
InChIInChI=1S/C27H31N5O2S/c1-17-12-18-4-3-10-31(19-5-8-28-15-19)25(18)22(13-17)21-6-9-29-23-14-20(35-26(21)23)16-32-24(33)7-11-30(2)27(32)34/h6,9,12-14,19,28H,3-5,7-8,10-11,15-16H2,1-2H3/t19-/m0/s1
InChIKeyOAKGVKDOBBTVMR-IBGZPJMESA-N
MW489.65 g/mol
LogP4.17
Rot. Bonds4

About 1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione

1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione (PubChem CID 164871701) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione
PubChem CID164871701
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione
SMILESCc1cc2c(c(-c3ccnc4cc(CN5C(=O)CCN(C)C5=O)sc34)c1)N([C@H]1CCNC1)CCC2
InChIInChI=1S/C27H31N5O2S/c1-17-12-18-4-3-10-31(19-5-8-28-15-19)25(18)22(13-17)21-6-9-29-23-14-20(35-26(21)23)16-32-24(33)7-11-30(2)27(32)34/h6,9,12-14,19,28H,3-5,7-8,10-11,15-16H2,1-2H3/t19-/m0/s1
InChIKeyOAKGVKDOBBTVMR-IBGZPJMESA-N
XLogP4.17
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

1-[[7-[1-[(3R)-pyrrolidin-3-yl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170428960
1-[[7-[1-[(3S,4S)-4-methoxypyrrolidin-3-yl]-6-methyl-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 164871312
1-[[7-[1-[(4S)-azepan-4-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 164871518
3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
CID 170428943
8-[2-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 170429121
1-[[7-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)-5-methylthieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170428880
3-[[7-[6-chloro-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione;formic acid
CID 175805767
1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid
CID 164871760
1-[[7-[6-chloro-1-[(3S)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid
CID 175805694
1-[[7-[6-chloro-1-(5,5-dimethylpyrrolidin-3-yl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170429102
3-[[7-(6-chloro-1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-[2-(difluoromethoxy)ethyl]pyrimidine-2,4-dione
CID 170429081
1-[[7-[1-[(5R,8S)-1-azaspiro[4.4]nonan-8-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170429094

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione (CID 164871701) is 1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione is Cc1cc2c(c(-c3ccnc4cc(CN5C(=O)CCN(C)C5=O)sc34)c1)N([C@H]1CCNC1)CCC2.
What is the InChIKey of 1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione?
The InChIKey is OAKGVKDOBBTVMR-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-17-12-18-4-3-10-31(19-5-8-28-15-19)25(18)22(13-17)21-6-9-29-23-14-20(35-26(21)23)16-32-24(33)7-11-30(2)27(32)34/h6,9,12-14,19,28H,3-5,7-8,10-11,15-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione?
1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione has a molecular weight of 489.65 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[7-[6-methyl-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 164871701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).