bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one)

C186H240N12O17 — CID 160654423

About bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one)

bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one) (PubChem CID 160654423) has the molecular formula C186H240N12O17 and a molecular weight of 2916.03 g/mol. Its IUPAC name is bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one).

Molecular Properties

• Compound Name: bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one)
• PubChem CID: 160654423
• Molecular Formula: C186H240N12O17
• Molecular Weight: 2916.03 g/mol
• Exact Mass: 2913.83
• IUPAC Name: bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one)
• SMILES: CC(=O)CC1CCC(N(C)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(C(=O)CCC3=C(C)C=C(C)CC3=O)c2C)CC1.CC(=O)CC1CCC(N(C)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(C(=O)CCC3=C(C)C=C(C)CC3=O)c2C)CC1.CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(N(C)C3CCC(N)CC3)c2C)C(=O)C1.CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(N(C)C3CCC(N)CC3)c2C)C(=O)C1.CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)CCC2=C(C)C=C(C)CC2=O)c1C)C1CCCC1
• InChI: InChI=1S/2C39H50N2O4.2C36H47N3O3.C36H46N2O3/c2*1-26-20-27(2)35(39(44)21-26)14-15-38(43)36-23-33(32-10-6-31(7-11-32)25-41-16-18-45-19-17-41)24-37(29(36)4)40(5)34-12-8-30(9-13-34)22-28(3)42;2*1-24-19-25(2)32(36(41)20-24)13-14-35(40)33-21-29(22-34(26(33)3)38(4)31-11-9-30(37)10-12-31)28-7-5-27(6-8-28)23-39-15-17-42-18-16-39;1-5-38(31-8-6-7-9-31)34-23-30(29-12-10-28(11-13-29)24-37-16-18-41-19-17-37)22-33(27(34)4)35(39)15-14-32-26(3)20-25(2)21-36(32)40/h2*6-7,10-11,20,23-24,30,34H,8-9,12-19,21-22,25H2,1-5H3;2*5-8,19,21-22,30-31H,9-18,20,23,37H2,1-4H3;10-13,20,22-23,31H,5-9,14-19,21,24H2,1-4H3
• InChIKey: RKVXMGGCMPJWRY-UHFFFAOYSA-N
• XLogP: 35.59
• TPSA: 335.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 50
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2916.03
LogP ≤ 5	35.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one)?

The IUPAC name of bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one) (CID 160654423) is bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one).

What is the SMILES notation for bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one)?

The canonical SMILES for bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one) is CC(=O)CC1CCC(N(C)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(C(=O)CCC3=C(C)C=C(C)CC3=O)c2C)CC1.CC(=O)CC1CCC(N(C)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(C(=O)CCC3=C(C)C=C(C)CC3=O)c2C)CC1.CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(N(C)C3CCC(N)CC3)c2C)C(=O)C1.CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(N(C)C3CCC(N)CC3)c2C)C(=O)C1.CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)CCC2=C(C)C=C(C)CC2=O)c1C)C1CCCC1.

What is the InChIKey of bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one)?

The InChIKey is RKVXMGGCMPJWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H50N2O4.2C36H47N3O3.C36H46N2O3/c2*1-26-20-27(2)35(39(44)21-26)14-15-38(43)36-23-33(32-10-6-31(7-11-32)25-41-16-18-45-19-17-41)24-37(29(36)4)40(5)34-12-8-30(9-13-34)22-28(3)42;2*1-24-19-25(2)32(36(41)20-24)13-14-35(40)33-21-29(22-34(26(33)3)38(4)31-11-9-30(37)10-12-31)28-7-5-27(6-8-28)23-39-15-17-42-18-16-39;1-5-38(31-8-6-7-9-31)34-23-30(29-12-10-28(11-13-29)24-37-16-18-41-19-17-37)22-33(27(34)4)35(39)15-14-32-26(3)20-25(2)21-36(32)40/h2*6-7,10-11,20,23-24,30,34H,8-9,12-19,21-22,25H2,1-5H3;2*5-8,19,21-22,30-31H,9-18,20,23,37H2,1-4H3;10-13,20,22-23,31H,5-9,14-19,21,24H2,1-4H3.

What are the key properties of bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one)?

bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one) has a molecular weight of 2916.03 g/mol, XLogP of 35.59, 50 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3-[3-[(4-aminocyclohexyl)-methylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one);2-[3-[3-[cyclopentyl(ethyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;bis(3,5-dimethyl-2-[3-[2-methyl-3-[methyl-[4-(2-oxopropyl)cyclohexyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one) is sourced from PubChem (CID 160654423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).