(4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide

C25H30N4O4 — CID 167993660

IUPAC(4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide
SMILESCNC(=O)CC[C@H](CC(C)C)NC(=O)COc1ccc(-c2cccc3[nH]ncc23)cc1C=O
InChIInChI=1S/C25H30N4O4/c1-16(2)11-19(8-10-24(31)26-3)28-25(32)15-33-23-9-7-17(12-18(23)14-30)20-5-4-6-22-21(20)13-27-29-22/h4-7,9,12-14,16,19H,8,10-11,15H2,1-3H3,(H,26,31)(H,27,29)(H,28,32)/t19-/m1/s1
InChIKeyQEESOLSJCWOAST-LJQANCHMSA-N
MW450.54 g/mol
LogP3.48
Rot. Bonds11

About (4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide

(4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide (PubChem CID 167993660) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide.

Molecular Properties

Compound Name(4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide
PubChem CID167993660
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name(4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide
SMILESCNC(=O)CC[C@H](CC(C)C)NC(=O)COc1ccc(-c2cccc3[nH]ncc23)cc1C=O
InChIInChI=1S/C25H30N4O4/c1-16(2)11-19(8-10-24(31)26-3)28-25(32)15-33-23-9-7-17(12-18(23)14-30)20-5-4-6-22-21(20)13-27-29-22/h4-7,9,12-14,16,19H,8,10-11,15H2,1-3H3,(H,26,31)(H,27,29)(H,28,32)/t19-/m1/s1
InChIKeyQEESOLSJCWOAST-LJQANCHMSA-N
XLogP3.48
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide?
The IUPAC name of (4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide (CID 167993660) is (4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide.
What is the SMILES notation for (4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide?
The canonical SMILES for (4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide is CNC(=O)CC[C@H](CC(C)C)NC(=O)COc1ccc(-c2cccc3[nH]ncc23)cc1C=O.
What is the InChIKey of (4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide?
The InChIKey is QEESOLSJCWOAST-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-16(2)11-19(8-10-24(31)26-3)28-25(32)15-33-23-9-7-17(12-18(23)14-30)20-5-4-6-22-21(20)13-27-29-22/h4-7,9,12-14,16,19H,8,10-11,15H2,1-3H3,(H,26,31)(H,27,29)(H,28,32)/t19-/m1/s1.
What are the key properties of (4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide?
(4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide has a molecular weight of 450.54 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetyl]amino]-N,6-dimethylheptanamide is sourced from PubChem (CID 167993660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).