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

C29H50N4O4 — CID 24850437

IUPACN-[3-amino-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide
SMILESCCCCC(C)(C)C(=O)NCC(O)C(N)CC(C(C)C)C(O)c1ccc2cnn(CCCOCC)c2c1
InChIInChI=1S/C29H50N4O4/c1-7-9-13-29(5,6)28(36)31-19-26(34)24(30)17-23(20(3)4)27(35)21-11-12-22-18-32-33(25(22)16-21)14-10-15-37-8-2/h11-12,16,18,20,23-24,26-27,34-35H,7-10,13-15,17,19,30H2,1-6H3,(H,31,36)
InChIKeyFXFJXVVAYUUOHM-UHFFFAOYSA-N
MW518.74 g/mol
LogP4.18
Rot. Bonds17

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

N-[3-amino-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide (PubChem CID 24850437) has the molecular formula C29H50N4O4 and a molecular weight of 518.74 g/mol. Its IUPAC name is N-[3-amino-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide.

Molecular Properties

Compound NameN-[3-amino-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide
PubChem CID24850437
Molecular FormulaC29H50N4O4
Molecular Weight518.74 g/mol
Exact Mass518.38
IUPAC NameN-[3-amino-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide
SMILESCCCCC(C)(C)C(=O)NCC(O)C(N)CC(C(C)C)C(O)c1ccc2cnn(CCCOCC)c2c1
InChIInChI=1S/C29H50N4O4/c1-7-9-13-29(5,6)28(36)31-19-26(34)24(30)17-23(20(3)4)27(35)21-11-12-22-18-32-33(25(22)16-21)14-10-15-37-8-2/h11-12,16,18,20,23-24,26-27,34-35H,7-10,13-15,17,19,30H2,1-6H3,(H,31,36)
InChIKeyFXFJXVVAYUUOHM-UHFFFAOYSA-N
XLogP4.18
TPSA122.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.74
LogP ≤ 54.18
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-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide?
The IUPAC name of N-[3-amino-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide (CID 24850437) is N-[3-amino-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide.
What is the SMILES notation for N-[3-amino-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide?
The canonical SMILES for N-[3-amino-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide is CCCCC(C)(C)C(=O)NCC(O)C(N)CC(C(C)C)C(O)c1ccc2cnn(CCCOCC)c2c1.
What is the InChIKey of N-[3-amino-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide?
The InChIKey is FXFJXVVAYUUOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N4O4/c1-7-9-13-29(5,6)28(36)31-19-26(34)24(30)17-23(20(3)4)27(35)21-11-12-22-18-32-33(25(22)16-21)14-10-15-37-8-2/h11-12,16,18,20,23-24,26-27,34-35H,7-10,13-15,17,19,30H2,1-6H3,(H,31,36).
What are the key properties of N-[3-amino-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide?
N-[3-amino-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide has a molecular weight of 518.74 g/mol, XLogP of 4.18, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-5-[[1-(3-ethoxypropyl)indazol-6-yl]-hydroxymethyl]-2-hydroxy-6-methylheptyl]-2,2-dimethylhexanamide is sourced from PubChem (CID 24850437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).