4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid

C30H33N9O7 — CID 170187372

IUPAC4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid
SMILESCN1CCN(C(=O)c2cc(C3=CN(c4ccc(C(=O)O)c(O)c4)NN3C)nc(/C(N)=C/N(N)c3ccc(C(=O)O)c(O)c3)c2)CC1
InChIInChI=1S/C30H33N9O7/c1-35-7-9-37(10-8-35)28(42)17-11-23(22(31)15-38(32)18-3-5-20(29(43)44)26(40)13-18)33-24(12-17)25-16-39(34-36(25)2)19-4-6-21(30(45)46)27(41)14-19/h3-6,11-16,34,40-41H,7-10,31-32H2,1-2H3,(H,43,44)(H,45,46)/b22-15-
InChIKeyQVTVAOPUXKQGTD-JCMHNJIXSA-N
MW631.65 g/mol
LogP1.08
Rot. Bonds8

About 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid

4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 170187372) has the molecular formula C30H33N9O7 and a molecular weight of 631.65 g/mol. Its IUPAC name is 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid
PubChem CID170187372
Molecular FormulaC30H33N9O7
Molecular Weight631.65 g/mol
Exact Mass631.25
IUPAC Name4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid
SMILESCN1CCN(C(=O)c2cc(C3=CN(c4ccc(C(=O)O)c(O)c4)NN3C)nc(/C(N)=C/N(N)c3ccc(C(=O)O)c(O)c3)c2)CC1
InChIInChI=1S/C30H33N9O7/c1-35-7-9-37(10-8-35)28(42)17-11-23(22(31)15-38(32)18-3-5-20(29(43)44)26(40)13-18)33-24(12-17)25-16-39(34-36(25)2)19-4-6-21(30(45)46)27(41)14-19/h3-6,11-16,34,40-41H,7-10,31-32H2,1-2H3,(H,43,44)(H,45,46)/b22-15-
InChIKeyQVTVAOPUXKQGTD-JCMHNJIXSA-N
XLogP1.08
TPSA225.29 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 51.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid (CID 170187372) is 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid is CN1CCN(C(=O)c2cc(C3=CN(c4ccc(C(=O)O)c(O)c4)NN3C)nc(/C(N)=C/N(N)c3ccc(C(=O)O)c(O)c3)c2)CC1.
What is the InChIKey of 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is QVTVAOPUXKQGTD-JCMHNJIXSA-N. The full InChI is InChI=1S/C30H33N9O7/c1-35-7-9-37(10-8-35)28(42)17-11-23(22(31)15-38(32)18-3-5-20(29(43)44)26(40)13-18)33-24(12-17)25-16-39(34-36(25)2)19-4-6-21(30(45)46)27(41)14-19/h3-6,11-16,34,40-41H,7-10,31-32H2,1-2H3,(H,43,44)(H,45,46)/b22-15-.
What are the key properties of 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid?
4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 631.65 g/mol, XLogP of 1.08, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-methyl-2H-triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 170187372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).