2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine

C123H139N21O8S3 — CID 157092289

About 2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine

2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine (PubChem CID 157092289) has the molecular formula C123H139N21O8S3 and a molecular weight of 2135.80 g/mol. Its IUPAC name is 2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine.

Molecular Properties

• Compound Name: 2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine
• PubChem CID: 157092289
• Molecular Formula: C123H139N21O8S3
• Molecular Weight: 2135.80 g/mol
• Exact Mass: 2134.03
• IUPAC Name: 2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine
• SMILES: CCCOCCOc1cc2ncc3c4ccc(C#N)cc4[nH]c3c2cc1C.CN(C)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.Cc1cc2c(cc1OCCCN1CCN(C)CC1)ncc1c3ccc(C#N)cc3[nH]c21.Cc1cc2ccc3c4ccc(C#N)cc4[nH]c3c2cc1C.NC(=O)C[C@H]1CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c21.c1nc(OC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3
• InChI: InChI=1S/C25H27N5O.C22H21N3O2.C21H28N4O3S.C19H25N3O2S.C19H14N2.C17H24N4S/c1-17-12-20-22(14-24(17)31-11-3-6-30-9-7-29(2)8-10-30)27-16-21-19-5-4-18(15-26)13-23(19)28-25(20)21;1-3-6-26-7-8-27-21-11-19-17(9-14(21)2)22-18(13-24-19)16-5-4-15(12-23)10-20(16)25-22;22-17(26)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25;1-2-15-16(3-1)25-19-17(15)18(20-12-21-19)24-14-6-4-13(5-7-14)22-8-10-23-11-9-22;1-11-7-14-4-6-16-15-5-3-13(10-20)9-18(15)21-19(16)17(14)8-12(11)2;1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h4-5,12-14,16,28H,3,6-11H2,1-2H3;4-5,9-11,13,25H,3,6-8H2,1-2H3;12-15H,1-11H2,(H2,22,26);12-14H,1-11H2;3-9,21H,1-2H3;10-12H,3-9H2,1-2H3,(H,18,19,20)/t;;13-,14?,15?;;;/m..1.../s1
• InChIKey: AEULYUOXPGRCEM-FYSGYZFQSA-N
• XLogP: 23.17
• TPSA: 357.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2135.80
LogP ≤ 5	23.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine?

The IUPAC name of 2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine (CID 157092289) is 2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine.

What is the SMILES notation for 2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine?

The canonical SMILES for 2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine is CCCOCCOc1cc2ncc3c4ccc(C#N)cc4[nH]c3c2cc1C.CN(C)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.Cc1cc2c(cc1OCCCN1CCN(C)CC1)ncc1c3ccc(C#N)cc3[nH]c21.Cc1cc2ccc3c4ccc(C#N)cc4[nH]c3c2cc1C.NC(=O)C[C@H]1CCc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c21.c1nc(OC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3.

What is the InChIKey of 2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine?

The InChIKey is AEULYUOXPGRCEM-FYSGYZFQSA-N. The full InChI is InChI=1S/C25H27N5O.C22H21N3O2.C21H28N4O3S.C19H25N3O2S.C19H14N2.C17H24N4S/c1-17-12-20-22(14-24(17)31-11-3-6-30-9-7-29(2)8-10-30)27-16-21-19-5-4-18(15-26)13-23(19)28-25(20)21;1-3-6-26-7-8-27-21-11-19-17(9-14(21)2)22-18(13-24-19)16-5-4-15(12-23)10-20(16)25-22;22-17(26)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25;1-2-15-16(3-1)25-19-17(15)18(20-12-21-19)24-14-6-4-13(5-7-14)22-8-10-23-11-9-22;1-11-7-14-4-6-16-15-5-3-13(10-20)9-18(15)21-19(16)17(14)8-12(11)2;1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h4-5,12-14,16,28H,3,6-11H2,1-2H3;4-5,9-11,13,25H,3,6-8H2,1-2H3;12-15H,1-11H2,(H2,22,26);12-14H,1-11H2;3-9,21H,1-2H3;10-12H,3-9H2,1-2H3,(H,18,19,20)/t;;13-,14?,15?;;;/m..1.../s1.

What are the key properties of 2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine?

2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine has a molecular weight of 2135.80 g/mol, XLogP of 23.17, 22 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-11H-benzo[a]carbazole-9-carbonitrile;4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-methyl-3-(2-propoxyethoxy)-11H-indolo[3,2-c]quinoline-9-carbonitrile;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]morpholine is sourced from PubChem (CID 157092289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).