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

C28H48N4O3 — CID 16755678

IUPACN-[3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
SMILESCCCCC(C)(C)C(=O)NCC(O)C(N)CC(Cc1ccc2cnn(CCCOC)c2c1)C(C)C
InChIInChI=1S/C28H48N4O3/c1-7-8-12-28(4,5)27(34)30-19-26(33)24(29)17-23(20(2)3)15-21-10-11-22-18-31-32(25(22)16-21)13-9-14-35-6/h10-11,16,18,20,23-24,26,33H,7-9,12-15,17,19,29H2,1-6H3,(H,30,34)
InChIKeyYPPXAXKGIGEGNM-UHFFFAOYSA-N
MW488.72 g/mol
LogP4.30
Rot. Bonds16

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

N-[3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide (PubChem CID 16755678) has the molecular formula C28H48N4O3 and a molecular weight of 488.72 g/mol. Its IUPAC name is N-[3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide.

Molecular Properties

Compound NameN-[3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
PubChem CID16755678
Molecular FormulaC28H48N4O3
Molecular Weight488.72 g/mol
Exact Mass488.37
IUPAC NameN-[3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
SMILESCCCCC(C)(C)C(=O)NCC(O)C(N)CC(Cc1ccc2cnn(CCCOC)c2c1)C(C)C
InChIInChI=1S/C28H48N4O3/c1-7-8-12-28(4,5)27(34)30-19-26(33)24(29)17-23(20(2)3)15-21-10-11-22-18-31-32(25(22)16-21)13-9-14-35-6/h10-11,16,18,20,23-24,26,33H,7-9,12-15,17,19,29H2,1-6H3,(H,30,34)
InChIKeyYPPXAXKGIGEGNM-UHFFFAOYSA-N
XLogP4.30
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.72
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?
The IUPAC name of N-[3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide (CID 16755678) is N-[3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide.
What is the SMILES notation for N-[3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?
The canonical SMILES for N-[3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide is CCCCC(C)(C)C(=O)NCC(O)C(N)CC(Cc1ccc2cnn(CCCOC)c2c1)C(C)C.
What is the InChIKey of N-[3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?
The InChIKey is YPPXAXKGIGEGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4O3/c1-7-8-12-28(4,5)27(34)30-19-26(33)24(29)17-23(20(2)3)15-21-10-11-22-18-31-32(25(22)16-21)13-9-14-35-6/h10-11,16,18,20,23-24,26,33H,7-9,12-15,17,19,29H2,1-6H3,(H,30,34).
What are the key properties of N-[3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?
N-[3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide has a molecular weight of 488.72 g/mol, XLogP of 4.30, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-hydroxy-5-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide is sourced from PubChem (CID 16755678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).