7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide

C31H41N7O4 — CID 166642476

IUPAC7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide
SMILESCOc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCC(=O)NO)c4)nc3c2)c1
InChIInChI=1S/C31H41N7O4/c1-22(2)32-12-14-38(25-15-26(41-3)18-27(16-25)42-4)24-10-11-28-29(17-24)35-30(20-33-28)23-19-34-37(21-23)13-8-6-5-7-9-31(39)36-40/h10-11,15-22,32,40H,5-9,12-14H2,1-4H3,(H,36,39)
InChIKeyWWGLOQFMJUZFTJ-UHFFFAOYSA-N
MW575.71 g/mol
LogP5.10
Rot. Bonds16

About 7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide

7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide (PubChem CID 166642476) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is 7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide
PubChem CID166642476
Molecular FormulaC31H41N7O4
Molecular Weight575.71 g/mol
Exact Mass575.32
IUPAC Name7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide
SMILESCOc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCC(=O)NO)c4)nc3c2)c1
InChIInChI=1S/C31H41N7O4/c1-22(2)32-12-14-38(25-15-26(41-3)18-27(16-25)42-4)24-10-11-28-29(17-24)35-30(20-33-28)23-19-34-37(21-23)13-8-6-5-7-9-31(39)36-40/h10-11,15-22,32,40H,5-9,12-14H2,1-4H3,(H,36,39)
InChIKeyWWGLOQFMJUZFTJ-UHFFFAOYSA-N
XLogP5.10
TPSA126.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide (CID 166642476) is 7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide is COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCC(=O)NO)c4)nc3c2)c1.
What is the InChIKey of 7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide?
The InChIKey is WWGLOQFMJUZFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-22(2)32-12-14-38(25-15-26(41-3)18-27(16-25)42-4)24-10-11-28-29(17-24)35-30(20-33-28)23-19-34-37(21-23)13-8-6-5-7-9-31(39)36-40/h10-11,15-22,32,40H,5-9,12-14H2,1-4H3,(H,36,39).
What are the key properties of 7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide?
7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide has a molecular weight of 575.71 g/mol, XLogP of 5.10, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 166642476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).