3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol

C130H157N11O11 — CID 158113270

About 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol

3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol (PubChem CID 158113270) has the molecular formula C130H157N11O11 and a molecular weight of 2049.75 g/mol. Its IUPAC name is 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol.

Molecular Properties

• Compound Name: 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol
• PubChem CID: 158113270
• Molecular Formula: C130H157N11O11
• Molecular Weight: 2049.75 g/mol
• Exact Mass: 2048.21
• IUPAC Name: 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol
• SMILES: CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1.CCC1(c2cccc(O)c2)CCCCN(C)C1.CN1CC[C@@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@@H]2C1.CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4cccc6c4n2CCC6)C[C@@]3(O)[C@H]1C5.Cc1c(C(=O)N(C(C)C)C(C)C)[nH]c2c1C[C@H]1[C@H]3Cc4ccc(CO)c(O)c4[C@@]1(CCN3C)C2
• InChI: InChI=1S/C28H39N3O3.C26H26N2O3.2C23H24N2O.C15H21NO2.C15H23NO/c1-15(2)31(16(3)4)27(34)25-17(5)20-12-21-23-11-18-7-8-19(14-32)26(33)24(18)28(21,9-10-30(23)6)13-22(20)29-25;1-27-11-9-25-20-15-7-8-18(29)23(20)31-24(25)22-17(13-26(25,30)19(27)12-15)16-6-2-4-14-5-3-10-28(22)21(14)16;2*1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22;1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12;1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h7-8,15-16,21,23,29,32-33H,9-14H2,1-6H3;2,4,6-8,19,24,29-30H,3,5,9-13H2,1H3;2*2-8,11,13,19,26H,9-10,12,14-15H2,1H3;4-6,11,17H,3,7-10H2,1-2H3;6-8,11,17H,3-5,9-10,12H2,1-2H3/t21-,23+,28-;19-,24+,25+,26-;2*19-,23+;;/m0110../s1
• InChIKey: FQRRECVJJJKSPF-YNLBVJMDSA-N
• XLogP: 20.25
• TPSA: 274.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2049.75
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol?

The IUPAC name of 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol (CID 158113270) is 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol.

What is the SMILES notation for 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol?

The canonical SMILES for 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol is CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1.CCC1(c2cccc(O)c2)CCCCN(C)C1.CN1CC[C@@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@@H]2C1.CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4cccc6c4n2CCC6)C[C@@]3(O)[C@H]1C5.Cc1c(C(=O)N(C(C)C)C(C)C)[nH]c2c1C[C@H]1[C@H]3Cc4ccc(CO)c(O)c4[C@@]1(CCN3C)C2.

What is the InChIKey of 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol?

The InChIKey is FQRRECVJJJKSPF-YNLBVJMDSA-N. The full InChI is InChI=1S/C28H39N3O3.C26H26N2O3.2C23H24N2O.C15H21NO2.C15H23NO/c1-15(2)31(16(3)4)27(34)25-17(5)20-12-21-23-11-18-7-8-19(14-32)26(33)24(18)28(21,9-10-30(23)6)13-22(20)29-25;1-27-11-9-25-20-15-7-8-18(29)23(20)31-24(25)22-17(13-26(25,30)19(27)12-15)16-6-2-4-14-5-3-10-28(22)21(14)16;2*1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22;1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12;1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h7-8,15-16,21,23,29,32-33H,9-14H2,1-6H3;2,4,6-8,19,24,29-30H,3,5,9-13H2,1H3;2*2-8,11,13,19,26H,9-10,12,14-15H2,1H3;4-6,11,17H,3,7-10H2,1-2H3;6-8,11,17H,3-5,9-10,12H2,1-2H3/t21-,23+,28-;19-,24+,25+,26-;2*19-,23+;;/m0110../s1.

What are the key properties of 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol?

3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol has a molecular weight of 2049.75 g/mol, XLogP of 20.25, 11 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-(hydroxymethyl)-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;(1S,2S,15R,23R)-24-methyl-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol is sourced from PubChem (CID 158113270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).