About 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one
1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one (PubChem CID 160870842) has the molecular formula C120H115ClN18O10S2
and a molecular weight of 2068.94 g/mol. Its IUPAC name is 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one.
Frequently Asked Questions
What is the IUPAC name of 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one?
The IUPAC name of 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one (CID 160870842) is 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one.
What is the SMILES notation for 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one?
The canonical SMILES for 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one is CCCc1ccc(N)c(CNC(=S)Nc2ccc3c(c2)OC(=O)C3)n1.CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4.Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NCC[C@@H](C)NC5=O)n2)cn1.O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCCCC2)cc1.O=C1NCC2(CCCCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21.
What is the InChIKey of 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one?
The InChIKey is SLSRINJQOIYJPM-GERQDOTPSA-N. The full InChI is InChI=1S/C29H27N3O2.C28H26ClN3O2.C23H22N4O3.C22H20N4OS.C18H20N4O2S/c1-15-19(30-3)14-23-31-20-10-6-4-8-16(20)26-25-18(12-13-22(25)33)24-17-9-5-7-11-21(17)32(28(24)27(26)31)29(15,2)34-23;29-22-9-7-21(8-10-22)26-15-16-27(34-26)28(33)32(20-23-6-2-3-17-30-23)25-13-11-24(12-14-25)31-18-4-1-5-19-31;28-22-15-11-17(26-20(15)23(12-25-22)7-2-1-3-8-23)16-6-9-24-21(27-16)14-4-5-18-19(10-14)30-13-29-18;1-12-3-4-14(11-24-12)16-6-5-15-17(26-16)7-8-18-19(15)20-21(28-18)22(27)25-13(2)9-10-23-20;1-2-3-12-6-7-14(19)15(21-12)10-20-18(25)22-13-5-4-11-8-17(23)24-16(11)9-13/h4-11,15,19,23,30H,12-14H2,1-3H3;2-3,6-17H,1,4-5,18-20H2;4-6,9-11,26H,1-3,7-8,12-13H2,(H,25,28);3-8,11,13,23H,9-10H2,1-2H3,(H,25,27);4-7,9H,2-3,8,10,19H2,1H3,(H2,20,22,25)/t15-,19-,23-,29+;;;13-;/m1..1./s1.
What are the key properties of 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one?
1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one has a molecular weight of 2068.94 g/mol, XLogP of 23.82, 15 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one is sourced from PubChem (CID 160870842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).