2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide

C26H31N5O3 — CID 134810271

IUPAC2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide
SMILESCOCc1ccc2c(c1)c(OC(C)(C)C(=O)NCCCn1ccnc1)nn2Cc1ccccc1
InChIInChI=1S/C26H31N5O3/c1-26(2,25(32)28-12-7-14-30-15-13-27-19-30)34-24-22-16-21(18-33-3)10-11-23(22)31(29-24)17-20-8-5-4-6-9-20/h4-6,8-11,13,15-16,19H,7,12,14,17-18H2,1-3H3,(H,28,32)
InChIKeyDVAOVHSKVBAKGN-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.79
Rot. Bonds11

About 2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide

2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide (PubChem CID 134810271) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide
PubChem CID134810271
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide
SMILESCOCc1ccc2c(c1)c(OC(C)(C)C(=O)NCCCn1ccnc1)nn2Cc1ccccc1
InChIInChI=1S/C26H31N5O3/c1-26(2,25(32)28-12-7-14-30-15-13-27-19-30)34-24-22-16-21(18-33-3)10-11-23(22)31(29-24)17-20-8-5-4-6-9-20/h4-6,8-11,13,15-16,19H,7,12,14,17-18H2,1-3H3,(H,28,32)
InChIKeyDVAOVHSKVBAKGN-UHFFFAOYSA-N
XLogP3.79
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide?
The IUPAC name of 2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide (CID 134810271) is 2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide.
What is the SMILES notation for 2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide?
The canonical SMILES for 2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide is COCc1ccc2c(c1)c(OC(C)(C)C(=O)NCCCn1ccnc1)nn2Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide?
The InChIKey is DVAOVHSKVBAKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-26(2,25(32)28-12-7-14-30-15-13-27-19-30)34-24-22-16-21(18-33-3)10-11-23(22)31(29-24)17-20-8-5-4-6-9-20/h4-6,8-11,13,15-16,19H,7,12,14,17-18H2,1-3H3,(H,28,32).
What are the key properties of 2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide?
2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide has a molecular weight of 461.57 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-(methoxymethyl)indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide is sourced from PubChem (CID 134810271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).