1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione

C40H42F3N9O4 — CID 164567521

IUPAC1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc2nn(C3CCC(CN4C[C@H]5C[C@@H]4CN5c4cccc5c(N6CCC(=O)NC6=O)cncc45)CC3)cc2cc1NC(O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C40H42F3N9O4/c1-56-35-16-31-24(14-32(35)46-38(54)30-5-3-7-36(45-30)40(41,42)43)20-52(48-31)25-10-8-23(9-11-25)19-49-21-27-15-26(49)22-51(27)33-6-2-4-28-29(33)17-44-18-34(28)50-13-12-37(53)47-39(50)55/h2-7,14,16-18,20,23,25-27,38,46,54H,8-13,15,19,21-22H2,1H3,(H,47,53,55)/t23?,25?,26-,27-,38?/m1/s1
InChIKeyLYEBCSFWNUUTSK-IOPUOMFCSA-N
MW769.83 g/mol
LogP6.25
Rot. Bonds9

About 1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione

1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 164567521) has the molecular formula C40H42F3N9O4 and a molecular weight of 769.83 g/mol. Its IUPAC name is 1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione
PubChem CID164567521
Molecular FormulaC40H42F3N9O4
Molecular Weight769.83 g/mol
Exact Mass769.33
IUPAC Name1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc2nn(C3CCC(CN4C[C@H]5C[C@@H]4CN5c4cccc5c(N6CCC(=O)NC6=O)cncc45)CC3)cc2cc1NC(O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C40H42F3N9O4/c1-56-35-16-31-24(14-32(35)46-38(54)30-5-3-7-36(45-30)40(41,42)43)20-52(48-31)25-10-8-23(9-11-25)19-49-21-27-15-26(49)22-51(27)33-6-2-4-28-29(33)17-44-18-34(28)50-13-12-37(53)47-39(50)55/h2-7,14,16-18,20,23,25-27,38,46,54H,8-13,15,19,21-22H2,1H3,(H,47,53,55)/t23?,25?,26-,27-,38?/m1/s1
InChIKeyLYEBCSFWNUUTSK-IOPUOMFCSA-N
XLogP6.25
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.83
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione (CID 164567521) is 1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione is COc1cc2nn(C3CCC(CN4C[C@H]5C[C@@H]4CN5c4cccc5c(N6CCC(=O)NC6=O)cncc45)CC3)cc2cc1NC(O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of 1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione?
The InChIKey is LYEBCSFWNUUTSK-IOPUOMFCSA-N. The full InChI is InChI=1S/C40H42F3N9O4/c1-56-35-16-31-24(14-32(35)46-38(54)30-5-3-7-36(45-30)40(41,42)43)20-52(48-31)25-10-8-23(9-11-25)19-49-21-27-15-26(49)22-51(27)33-6-2-4-28-29(33)17-44-18-34(28)50-13-12-37(53)47-39(50)55/h2-7,14,16-18,20,23,25-27,38,46,54H,8-13,15,19,21-22H2,1H3,(H,47,53,55)/t23?,25?,26-,27-,38?/m1/s1.
What are the key properties of 1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione?
1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 769.83 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(1R,4R)-5-[[4-[5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-6-methoxyindazol-2-yl]cyclohexyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]isoquinolin-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 164567521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).