6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile

C27H33N5O2S — CID 143159613

IUPAC6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile
SMILESCCCN(CCc1c(C#N)cnc2ccc(OC)cc12)CC(C)CNCc1cc2c(cn1)OCS2
InChIInChI=1S/C27H33N5O2S/c1-4-8-32(17-19(2)13-29-15-21-10-27-26(16-30-21)34-18-35-27)9-7-23-20(12-28)14-31-25-6-5-22(33-3)11-24(23)25/h5-6,10-11,14,16,19,29H,4,7-9,13,15,17-18H2,1-3H3
InChIKeyIWSSZVYMMMVVIU-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.63
Rot. Bonds12

About 6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile

6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile (PubChem CID 143159613) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile
PubChem CID143159613
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile
SMILESCCCN(CCc1c(C#N)cnc2ccc(OC)cc12)CC(C)CNCc1cc2c(cn1)OCS2
InChIInChI=1S/C27H33N5O2S/c1-4-8-32(17-19(2)13-29-15-21-10-27-26(16-30-21)34-18-35-27)9-7-23-20(12-28)14-31-25-6-5-22(33-3)11-24(23)25/h5-6,10-11,14,16,19,29H,4,7-9,13,15,17-18H2,1-3H3
InChIKeyIWSSZVYMMMVVIU-UHFFFAOYSA-N
XLogP4.63
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile
CID 143159612
N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide
CID 129106250
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride
CID 44529095
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
CID 154954647
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
CID 123983126
4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
CID 11705599
4-(4-ethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 50768454
6-methoxy-4-(1,3-thiazol-2-ylmethylamino)quinoline-3-carbonitrile
CID 91953514
3-[butyl(propyl)amino]-6-methoxyquinoline-4-carbonitrile
CID 176958580
(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol
CID 11619318
4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile
CID 50768588
4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-ol
CID 10414943

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile (CID 143159613) is 6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile is CCCN(CCc1c(C#N)cnc2ccc(OC)cc12)CC(C)CNCc1cc2c(cn1)OCS2.
What is the InChIKey of 6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile?
The InChIKey is IWSSZVYMMMVVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-4-8-32(17-19(2)13-29-15-21-10-27-26(16-30-21)34-18-35-27)9-7-23-20(12-28)14-31-25-6-5-22(33-3)11-24(23)25/h5-6,10-11,14,16,19,29H,4,7-9,13,15,17-18H2,1-3H3.
What are the key properties of 6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile?
6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile has a molecular weight of 491.66 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile is sourced from PubChem (CID 143159613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).