bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one

C163H231N21O10S4 — CID 158383172

About bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one

bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one (PubChem CID 158383172) has the molecular formula C163H231N21O10S4 and a molecular weight of 2773.05 g/mol. Its IUPAC name is bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one.

Molecular Properties

• Compound Name: bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one
• PubChem CID: 158383172
• Molecular Formula: C163H231N21O10S4
• Molecular Weight: 2773.05 g/mol
• Exact Mass: 2770.71
• IUPAC Name: bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one
• SMILES: CC.CC.CC.CC.CCCCC(CC(=O)c1cnc(N2CCCCC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCCCC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCCCC2)s1)Cc1cn(C)c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC1C(=O)N(CC2CCCCC2)CC2N(C(=O)CCc3c[nH]c4ccccc34)CCC(=O)N12.CCCCC1C(=O)N(CC2CCCCC2)CC2N(C(=O)CCc3c[nH]c4ccccc34)CCC(=O)N12
• InChI: InChI=1S/2C29H40N4O3.C25H33N3OS.C24H32N4OS.2C24H31N3OS.4C2H6/c2*1-2-3-13-25-29(36)31(19-21-9-5-4-6-10-21)20-26-32(17-16-28(35)33(25)26)27(34)15-14-22-18-30-24-12-8-7-11-23(22)24;1-3-4-10-19(15-20-18-27(2)22-12-7-6-11-21(20)22)16-23(29)24-17-26-25(30-24)28-13-8-5-9-14-28;1-3-4-7-18(14-19-16-25-21-9-6-5-8-20(19)21)15-22(29)23-17-26-24(30-23)28-12-10-27(2)11-13-28;2*1-2-3-9-18(14-19-16-25-21-11-6-5-10-20(19)21)15-22(28)23-17-26-24(29-23)27-12-7-4-8-13-27;4*1-2/h2*7-8,11-12,18,21,25-26,30H,2-6,9-10,13-17,19-20H2,1H3;6-7,11-12,17-19H,3-5,8-10,13-16H2,1-2H3;5-6,8-9,16-18,25H,3-4,7,10-15H2,1-2H3;2*5-6,10-11,16-18,25H,2-4,7-9,12-15H2,1H3;4*1-2H3
• InChIKey: GWAUMCMOHXNKFP-UHFFFAOYSA-N
• XLogP: 36.76
• TPSA: 341.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 52
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2773.05
LogP ≤ 5	36.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one?

The IUPAC name of bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one (CID 158383172) is bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one.

What is the SMILES notation for bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one?

The canonical SMILES for bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one is CC.CC.CC.CC.CCCCC(CC(=O)c1cnc(N2CCCCC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCCCC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCCCC2)s1)Cc1cn(C)c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC1C(=O)N(CC2CCCCC2)CC2N(C(=O)CCc3c[nH]c4ccccc34)CCC(=O)N12.CCCCC1C(=O)N(CC2CCCCC2)CC2N(C(=O)CCc3c[nH]c4ccccc34)CCC(=O)N12.

What is the InChIKey of bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one?

The InChIKey is GWAUMCMOHXNKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H40N4O3.C25H33N3OS.C24H32N4OS.2C24H31N3OS.4C2H6/c2*1-2-3-13-25-29(36)31(19-21-9-5-4-6-10-21)20-26-32(17-16-28(35)33(25)26)27(34)15-14-22-18-30-24-12-8-7-11-23(22)24;1-3-4-10-19(15-20-18-27(2)22-12-7-6-11-21(20)22)16-23(29)24-17-26-25(30-24)28-13-8-5-9-14-28;1-3-4-7-18(14-19-16-25-21-9-6-5-8-20(19)21)15-22(29)23-17-26-24(30-23)28-12-10-27(2)11-13-28;2*1-2-3-9-18(14-19-16-25-21-11-6-5-10-20(19)21)15-22(28)23-17-26-24(29-23)27-12-7-4-8-13-27;4*1-2/h2*7-8,11-12,18,21,25-26,30H,2-6,9-10,13-17,19-20H2,1H3;6-7,11-12,17-19H,3-5,8-10,13-16H2,1-2H3;5-6,8-9,16-18,25H,3-4,7,10-15H2,1-2H3;2*5-6,10-11,16-18,25H,2-4,7-9,12-15H2,1H3;4*1-2H3.

What are the key properties of bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one?

bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one has a molecular weight of 2773.05 g/mol, XLogP of 36.76, 52 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one is sourced from PubChem (CID 158383172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).