N-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide

C28H48N4O4 — CID 24850438

IUPACN-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
SMILESCCCCC(C)(C)C(=O)NCC(O)C(N)CC(C(C)C)C(O)c1ccc2cnn(CCCOC)c2c1
InChIInChI=1S/C28H48N4O4/c1-7-8-12-28(4,5)27(35)30-18-25(33)23(29)16-22(19(2)3)26(34)20-10-11-21-17-31-32(24(21)15-20)13-9-14-36-6/h10-11,15,17,19,22-23,25-26,33-34H,7-9,12-14,16,18,29H2,1-6H3,(H,30,35)
InChIKeyDLNGKEXENIYFGE-UHFFFAOYSA-N
MW504.72 g/mol
LogP3.79
Rot. Bonds16

About N-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide

N-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide (PubChem CID 24850438) has the molecular formula C28H48N4O4 and a molecular weight of 504.72 g/mol. Its IUPAC name is N-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide.

Molecular Properties

Compound NameN-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
PubChem CID24850438
Molecular FormulaC28H48N4O4
Molecular Weight504.72 g/mol
Exact Mass504.37
IUPAC NameN-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
SMILESCCCCC(C)(C)C(=O)NCC(O)C(N)CC(C(C)C)C(O)c1ccc2cnn(CCCOC)c2c1
InChIInChI=1S/C28H48N4O4/c1-7-8-12-28(4,5)27(35)30-18-25(33)23(29)16-22(19(2)3)26(34)20-10-11-21-17-31-32(24(21)15-20)13-9-14-36-6/h10-11,15,17,19,22-23,25-26,33-34H,7-9,12-14,16,18,29H2,1-6H3,(H,30,35)
InChIKeyDLNGKEXENIYFGE-UHFFFAOYSA-N
XLogP3.79
TPSA122.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.72
LogP ≤ 53.79
H-Bond Donors ≤ 54
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 N-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?
The IUPAC name of N-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide (CID 24850438) is N-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide.
What is the SMILES notation for N-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?
The canonical SMILES for N-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide is CCCCC(C)(C)C(=O)NCC(O)C(N)CC(C(C)C)C(O)c1ccc2cnn(CCCOC)c2c1.
What is the InChIKey of N-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?
The InChIKey is DLNGKEXENIYFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4O4/c1-7-8-12-28(4,5)27(35)30-18-25(33)23(29)16-22(19(2)3)26(34)20-10-11-21-17-31-32(24(21)15-20)13-9-14-36-6/h10-11,15,17,19,22-23,25-26,33-34H,7-9,12-14,16,18,29H2,1-6H3,(H,30,35).
What are the key properties of N-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?
N-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide has a molecular weight of 504.72 g/mol, XLogP of 3.79, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-hydroxy-5-[hydroxy-[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide is sourced from PubChem (CID 24850438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).