(3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine

C112H135ClN18O7 — CID 159044551

IUPAC(3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(CCc5ccc(Cl)cc5)CC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4C[C@@H]5CCc6ccccc6[C@@H]5C4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCC4(N5CCOCC5)CCCCC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccncc4)c3c2C)cc1
InChIInChI=1S/C31H37ClN4O2.C29H41N5O3.C29H32N4O.C23H25N5O/c1-6-38-26-13-14-27(28(19-26)37-5)36-21(3)29-20(2)33-34-31(30(29)22(36)4)35-17-15-24(16-18-35)8-7-23-9-11-25(32)12-10-23;1-6-37-23-10-11-24(25(18-23)35-5)34-21(3)26-20(2)31-32-28(27(26)22(34)4)30-19-29(12-8-7-9-13-29)33-14-16-36-17-15-33;1-5-34-24-14-12-23(13-15-24)33-19(3)27-18(2)30-31-29(28(27)20(33)4)32-16-22-11-10-21-8-6-7-9-25(21)26(22)17-32;1-5-29-20-8-6-19(7-9-20)28-16(3)21-15(2)26-27-23(22(21)17(28)4)25-14-18-10-12-24-13-11-18/h9-14,19,24H,6-8,15-18H2,1-5H3;10-11,18H,6-9,12-17,19H2,1-5H3,(H,30,32);6-9,12-15,22,26H,5,10-11,16-17H2,1-4H3;6-13H,5,14H2,1-4H3,(H,25,27)/t;;22-,26+;/m..0./s1
InChIKeyJWMITWJRUCYXPE-SJIFWDNESA-N
MW1880.88 g/mol
LogP23.12
Rot. Bonds26

About (3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine

(3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine (PubChem CID 159044551) has the molecular formula C112H135ClN18O7 and a molecular weight of 1880.88 g/mol. Its IUPAC name is (3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name(3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine
PubChem CID159044551
Molecular FormulaC112H135ClN18O7
Molecular Weight1880.88 g/mol
Exact Mass1879.04
IUPAC Name(3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(CCc5ccc(Cl)cc5)CC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4C[C@@H]5CCc6ccccc6[C@@H]5C4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCC4(N5CCOCC5)CCCCC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccncc4)c3c2C)cc1
InChIInChI=1S/C31H37ClN4O2.C29H41N5O3.C29H32N4O.C23H25N5O/c1-6-38-26-13-14-27(28(19-26)37-5)36-21(3)29-20(2)33-34-31(30(29)22(36)4)35-17-15-24(16-18-35)8-7-23-9-11-25(32)12-10-23;1-6-37-23-10-11-24(25(18-23)35-5)34-21(3)26-20(2)31-32-28(27(26)22(34)4)30-19-29(12-8-7-9-13-29)33-14-16-36-17-15-33;1-5-34-24-14-12-23(13-15-24)33-19(3)27-18(2)30-31-29(28(27)20(33)4)32-16-22-11-10-21-8-6-7-9-25(21)26(22)17-32;1-5-29-20-8-6-19(7-9-20)28-16(3)21-15(2)26-27-23(22(21)17(28)4)25-14-18-10-12-24-13-11-18/h9-14,19,24H,6-8,15-18H2,1-5H3;10-11,18H,6-9,12-17,19H2,1-5H3,(H,30,32);6-9,12-15,22,26H,5,10-11,16-17H2,1-4H3;6-13H,5,14H2,1-4H3,(H,25,27)/t;;22-,26+;/m..0./s1
InChIKeyJWMITWJRUCYXPE-SJIFWDNESA-N
XLogP23.12
TPSA234.12 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001880.88
LogP ≤ 523.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Analyze (3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine?
The IUPAC name of (3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine (CID 159044551) is (3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine.
What is the SMILES notation for (3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine?
The canonical SMILES for (3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine is CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(CCc5ccc(Cl)cc5)CC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4C[C@@H]5CCc6ccccc6[C@@H]5C4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCC4(N5CCOCC5)CCCCC4)c3c2C)c(OC)c1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccncc4)c3c2C)cc1.
What is the InChIKey of (3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine?
The InChIKey is JWMITWJRUCYXPE-SJIFWDNESA-N. The full InChI is InChI=1S/C31H37ClN4O2.C29H41N5O3.C29H32N4O.C23H25N5O/c1-6-38-26-13-14-27(28(19-26)37-5)36-21(3)29-20(2)33-34-31(30(29)22(36)4)35-17-15-24(16-18-35)8-7-23-9-11-25(32)12-10-23;1-6-37-23-10-11-24(25(18-23)35-5)34-21(3)26-20(2)31-32-28(27(26)22(34)4)30-19-29(12-8-7-9-13-29)33-14-16-36-17-15-33;1-5-34-24-14-12-23(13-15-24)33-19(3)27-18(2)30-31-29(28(27)20(33)4)32-16-22-11-10-21-8-6-7-9-25(21)26(22)17-32;1-5-29-20-8-6-19(7-9-20)28-16(3)21-15(2)26-27-23(22(21)17(28)4)25-14-18-10-12-24-13-11-18/h9-14,19,24H,6-8,15-18H2,1-5H3;10-11,18H,6-9,12-17,19H2,1-5H3,(H,30,32);6-9,12-15,22,26H,5,10-11,16-17H2,1-4H3;6-13H,5,14H2,1-4H3,(H,25,27)/t;;22-,26+;/m..0./s1.
What are the key properties of (3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine?
(3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine has a molecular weight of 1880.88 g/mol, XLogP of 23.12, 26 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;4-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-(pyridin-4-ylmethyl)pyrrolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 159044551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).