N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine

C27H29N3O3 — CID 45173551

IUPACN-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
SMILESCOc1ccc(-c2nc(CN(Cc3ccccn3)CC3CCCO3)c(C)o2)c2ccccc12
InChIInChI=1S/C27H29N3O3/c1-19-25(18-30(17-21-9-7-15-32-21)16-20-8-5-6-14-28-20)29-27(33-19)24-12-13-26(31-2)23-11-4-3-10-22(23)24/h3-6,8,10-14,21H,7,9,15-18H2,1-2H3
InChIKeyKFAMVKRUHULCKI-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.39
Rot. Bonds8

About N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine

N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 45173551) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
PubChem CID45173551
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
SMILESCOc1ccc(-c2nc(CN(Cc3ccccn3)CC3CCCO3)c(C)o2)c2ccccc12
InChIInChI=1S/C27H29N3O3/c1-19-25(18-30(17-21-9-7-15-32-21)16-20-8-5-6-14-28-20)29-27(33-19)24-12-13-26(31-2)23-11-4-3-10-22(23)24/h3-6,8,10-14,21H,7,9,15-18H2,1-2H3
InChIKeyKFAMVKRUHULCKI-UHFFFAOYSA-N
XLogP5.39
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine (CID 45173551) is N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine is COc1ccc(-c2nc(CN(Cc3ccccn3)CC3CCCO3)c(C)o2)c2ccccc12.
What is the InChIKey of N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is KFAMVKRUHULCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19-25(18-30(17-21-9-7-15-32-21)16-20-8-5-6-14-28-20)29-27(33-19)24-12-13-26(31-2)23-11-4-3-10-22(23)24/h3-6,8,10-14,21H,7,9,15-18H2,1-2H3.
What are the key properties of N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine?
N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 443.55 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 45173551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).