3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde

C55H62F2N13O8+ — CID 123346829

IUPAC3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde
SMILESC=C1CC=C(C(=O)C(=O)N2CCN(C(=O)C34CC5CC(O)(C3)CC(C(C)[n+]3ccn(-c6ncc(F)c(C(=CC)C(=O)C(=O)N7CCN(C(=O)C8CCCN(C=O)C8)CC7)c6C)n3)(C5)C4)CC2)c2c(F)cnc(-n3ccnn3)c21
InChIInChI=1S/C55H62F2N13O8/c1-5-38(45(72)50(75)65-15-13-64(14-16-65)49(74)37-7-6-11-63(28-37)32-71)43-34(3)47(58-26-40(43)56)70-22-21-68(62-70)35(4)53-23-36-24-54(29-53,31-55(78,25-36)30-53)52(77)67-19-17-66(18-20-67)51(76)46(73)39-9-8-33(2)42-44(39)41(57)27-59-48(42)69-12-10-60-61-69/h5,9-10,12,21-22,26-27,32,35-37,78H,2,6-8,11,13-20,23-25,28-31H2,1,3-4H3/q+1
InChIKeyVPYWPEOFCGBYBQ-UHFFFAOYSA-N
MW1071.18 g/mol
LogP2.63
Rot. Bonds12

About 3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde

3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde (PubChem CID 123346829) has the molecular formula C55H62F2N13O8+ and a molecular weight of 1071.18 g/mol. Its IUPAC name is 3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde
PubChem CID123346829
Molecular FormulaC55H62F2N13O8+
Molecular Weight1071.18 g/mol
Exact Mass1070.48
IUPAC Name3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde
SMILESC=C1CC=C(C(=O)C(=O)N2CCN(C(=O)C34CC5CC(O)(C3)CC(C(C)[n+]3ccn(-c6ncc(F)c(C(=CC)C(=O)C(=O)N7CCN(C(=O)C8CCCN(C=O)C8)CC7)c6C)n3)(C5)C4)CC2)c2c(F)cnc(-n3ccnn3)c21
InChIInChI=1S/C55H62F2N13O8/c1-5-38(45(72)50(75)65-15-13-64(14-16-65)49(74)37-7-6-11-63(28-37)32-71)43-34(3)47(58-26-40(43)56)70-22-21-68(62-70)35(4)53-23-36-24-54(29-53,31-55(78,25-36)30-53)52(77)67-19-17-66(18-20-67)51(76)46(73)39-9-8-33(2)42-44(39)41(57)27-59-48(42)69-12-10-60-61-69/h5,9-10,12,21-22,26-27,32,35-37,78H,2,6-8,11,13-20,23-25,28-31H2,1,3-4H3/q+1
InChIKeyVPYWPEOFCGBYBQ-UHFFFAOYSA-N
XLogP2.63
TPSA234.11 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.18
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde with MolForge

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Related Compounds

3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde
CID 123451067

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde?
The IUPAC name of 3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde (CID 123346829) is 3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde?
The canonical SMILES for 3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde is C=C1CC=C(C(=O)C(=O)N2CCN(C(=O)C34CC5CC(O)(C3)CC(C(C)[n+]3ccn(-c6ncc(F)c(C(=CC)C(=O)C(=O)N7CCN(C(=O)C8CCCN(C=O)C8)CC7)c6C)n3)(C5)C4)CC2)c2c(F)cnc(-n3ccnn3)c21.
What is the InChIKey of 3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde?
The InChIKey is VPYWPEOFCGBYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62F2N13O8/c1-5-38(45(72)50(75)65-15-13-64(14-16-65)49(74)37-7-6-11-63(28-37)32-71)43-34(3)47(58-26-40(43)56)70-22-21-68(62-70)35(4)53-23-36-24-54(29-53,31-55(78,25-36)30-53)52(77)67-19-17-66(18-20-67)51(76)46(73)39-9-8-33(2)42-44(39)41(57)27-59-48(42)69-12-10-60-61-69/h5,9-10,12,21-22,26-27,32,35-37,78H,2,6-8,11,13-20,23-25,28-31H2,1,3-4H3/q+1.
What are the key properties of 3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde?
3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde has a molecular weight of 1071.18 g/mol, XLogP of 2.63, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[5-fluoro-2-[3-[1-[3-[4-[2-[4-fluoro-8-methylidene-1-(triazol-1-yl)-7H-isoquinolin-5-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-3-methyl-4-pyridinyl]-2-oxopent-3-enoyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 123346829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).