N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide

C65H38N22O6 — CID 58301098

IUPACN-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide
SMILES[C-]#[N+]c1ccn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2cc(NC(=O)c3cc4ccccc4c(/N=N/c4c(C#N)cnn4-c4ccccn4)c3O)cc(NC(=O)c3cc4ccccc4c(/N=N/c4c([N+]#[C-])cnn4-c4ncccn4)c3O)c2)cc2ccccc12
InChIInChI=1S/C65H38N22O6/c1-67-49-20-26-85(64-70-22-11-23-71-64)59(49)83-80-53-44-17-7-4-14-37(44)28-47(56(53)89)62(92)77-41-30-40(76-61(91)46-27-36-13-3-6-16-43(36)52(55(46)88)79-82-58-39(33-66)34-74-86(58)51-19-9-10-21-69-51)31-42(32-41)78-63(93)48-29-38-15-5-8-18-45(38)54(57(48)90)81-84-60-50(68-2)35-75-87(60)65-72-24-12-25-73-65/h3-32,34-35,88-90H,(H,76,91)(H,77,92)(H,78,93)/b82-79+,83-80+,84-81+
InChIKeyARMSYBRVWFPLGW-CTIRTQPLSA-N
MW1223.17 g/mol
LogP14.38
Rot. Bonds15

About N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide

N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide (PubChem CID 58301098) has the molecular formula C65H38N22O6 and a molecular weight of 1223.17 g/mol. Its IUPAC name is N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide
PubChem CID58301098
Molecular FormulaC65H38N22O6
Molecular Weight1223.17 g/mol
Exact Mass1222.33
IUPAC NameN-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide
SMILES[C-]#[N+]c1ccn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2cc(NC(=O)c3cc4ccccc4c(/N=N/c4c(C#N)cnn4-c4ccccn4)c3O)cc(NC(=O)c3cc4ccccc4c(/N=N/c4c([N+]#[C-])cnn4-c4ncccn4)c3O)c2)cc2ccccc12
InChIInChI=1S/C65H38N22O6/c1-67-49-20-26-85(64-70-22-11-23-71-64)59(49)83-80-53-44-17-7-4-14-37(44)28-47(56(53)89)62(92)77-41-30-40(76-61(91)46-27-36-13-3-6-16-43(36)52(55(46)88)79-82-58-39(33-66)34-74-86(58)51-19-9-10-21-69-51)31-42(32-41)78-63(93)48-29-38-15-5-8-18-45(38)54(57(48)90)81-84-60-50(68-2)35-75-87(60)65-72-24-12-25-73-65/h3-32,34-35,88-90H,(H,76,91)(H,77,92)(H,78,93)/b82-79+,83-80+,84-81+
InChIKeyARMSYBRVWFPLGW-CTIRTQPLSA-N
XLogP14.38
TPSA359.68 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001223.17
LogP ≤ 514.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide (CID 58301098) is N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide is [C-]#[N+]c1ccn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2cc(NC(=O)c3cc4ccccc4c(/N=N/c4c(C#N)cnn4-c4ccccn4)c3O)cc(NC(=O)c3cc4ccccc4c(/N=N/c4c([N+]#[C-])cnn4-c4ncccn4)c3O)c2)cc2ccccc12.
What is the InChIKey of N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide?
The InChIKey is ARMSYBRVWFPLGW-CTIRTQPLSA-N. The full InChI is InChI=1S/C65H38N22O6/c1-67-49-20-26-85(64-70-22-11-23-71-64)59(49)83-80-53-44-17-7-4-14-37(44)28-47(56(53)89)62(92)77-41-30-40(76-61(91)46-27-36-13-3-6-16-43(36)52(55(46)88)79-82-58-39(33-66)34-74-86(58)51-19-9-10-21-69-51)31-42(32-41)78-63(93)48-29-38-15-5-8-18-45(38)54(57(48)90)81-84-60-50(68-2)35-75-87(60)65-72-24-12-25-73-65/h3-32,34-35,88-90H,(H,76,91)(H,77,92)(H,78,93)/b82-79+,83-80+,84-81+.
What are the key properties of N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide?
N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide has a molecular weight of 1223.17 g/mol, XLogP of 14.38, 15 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[(3-isocyano-1-pyrimidin-2-ylpyrrol-2-yl)diazenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 58301098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).