4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine

C40H55N5O3 — CID 134232644

IUPAC4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine
SMILESCOc1cc(Cc2nc(CNC34CC5CC(CC(C5)C3)C4)no2)ccc1CCC1C2CC3CC1CC(NCc1cc(C(C)C)on1)(C3)C2
InChIInChI=1S/C40H55N5O3/c1-24(2)35-15-33(44-47-35)22-41-40-19-29-11-31(20-40)34(32(12-29)21-40)7-6-30-5-4-25(13-36(30)46-3)14-38-43-37(45-48-38)23-42-39-16-26-8-27(17-39)10-28(9-26)18-39/h4-5,13,15,24,26-29,31-32,34,41-42H,6-12,14,16-23H2,1-3H3
InChIKeyGXPVZENICISYDP-UHFFFAOYSA-N
MW653.91 g/mol
LogP7.76
Rot. Bonds13

About 4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine

4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine (PubChem CID 134232644) has the molecular formula C40H55N5O3 and a molecular weight of 653.91 g/mol. Its IUPAC name is 4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine.

Molecular Properties

Compound Name4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine
PubChem CID134232644
Molecular FormulaC40H55N5O3
Molecular Weight653.91 g/mol
Exact Mass653.43
IUPAC Name4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine
SMILESCOc1cc(Cc2nc(CNC34CC5CC(CC(C5)C3)C4)no2)ccc1CCC1C2CC3CC1CC(NCc1cc(C(C)C)on1)(C3)C2
InChIInChI=1S/C40H55N5O3/c1-24(2)35-15-33(44-47-35)22-41-40-19-29-11-31(20-40)34(32(12-29)21-40)7-6-30-5-4-25(13-36(30)46-3)14-38-43-37(45-48-38)23-42-39-16-26-8-27(17-39)10-28(9-26)18-39/h4-5,13,15,24,26-29,31-32,34,41-42H,6-12,14,16-23H2,1-3H3
InChIKeyGXPVZENICISYDP-UHFFFAOYSA-N
XLogP7.76
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.91
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine?
The IUPAC name of 4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine (CID 134232644) is 4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine.
What is the SMILES notation for 4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine?
The canonical SMILES for 4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine is COc1cc(Cc2nc(CNC34CC5CC(CC(C5)C3)C4)no2)ccc1CCC1C2CC3CC1CC(NCc1cc(C(C)C)on1)(C3)C2.
What is the InChIKey of 4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine?
The InChIKey is GXPVZENICISYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O3/c1-24(2)35-15-33(44-47-35)22-41-40-19-29-11-31(20-40)34(32(12-29)21-40)7-6-30-5-4-25(13-36(30)46-3)14-38-43-37(45-48-38)23-42-39-16-26-8-27(17-39)10-28(9-26)18-39/h4-5,13,15,24,26-29,31-32,34,41-42H,6-12,14,16-23H2,1-3H3.
What are the key properties of 4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine?
4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine has a molecular weight of 653.91 g/mol, XLogP of 7.76, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine is sourced from PubChem (CID 134232644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).