3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine

C22H21N3O3 — CID 24971421

IUPAC3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
SMILESCOc1ccc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)cc1OC
InChIInChI=1S/C22H21N3O3/c1-14(15-7-5-4-6-8-15)24-21-12-17-20(13-23-21)28-25-22(17)16-9-10-18(26-2)19(11-16)27-3/h4-14H,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyIDWMLMNMILZSML-AWEZNQCLSA-N
MW375.43 g/mol
LogP5.08
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine

3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine (PubChem CID 24971421) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
PubChem CID24971421
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
SMILESCOc1ccc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)cc1OC
InChIInChI=1S/C22H21N3O3/c1-14(15-7-5-4-6-8-15)24-21-12-17-20(13-23-21)28-25-22(17)16-9-10-18(26-2)19(11-16)27-3/h4-14H,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyIDWMLMNMILZSML-AWEZNQCLSA-N
XLogP5.08
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine (CID 24971421) is 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine is COc1ccc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
The InChIKey is IDWMLMNMILZSML-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14(15-7-5-4-6-8-15)24-21-12-17-20(13-23-21)28-25-22(17)16-9-10-18(26-2)19(11-16)27-3/h4-14H,1-3H3,(H,23,24)/t14-/m0/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine has a molecular weight of 375.43 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine is sourced from PubChem (CID 24971421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).