(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride

C25H28ClN3O2 — CID 171710977

IUPAC(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1cccc(CC2CCNC2)c1)N1CCc2oc(Cc3ccccc3)nc2C1
InChIInChI=1S/C25H27N3O2.ClH/c29-25(21-8-4-7-19(14-21)13-20-9-11-26-16-20)28-12-10-23-22(17-28)27-24(30-23)15-18-5-2-1-3-6-18;/h1-8,14,20,26H,9-13,15-17H2;1H
InChIKeyKMHMRXKGLWAIFM-UHFFFAOYSA-N
MW437.97 g/mol
LogP4.04
Rot. Bonds5

About (2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride

(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride (PubChem CID 171710977) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is (2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride
PubChem CID171710977
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1cccc(CC2CCNC2)c1)N1CCc2oc(Cc3ccccc3)nc2C1
InChIInChI=1S/C25H27N3O2.ClH/c29-25(21-8-4-7-19(14-21)13-20-9-11-26-16-20)28-12-10-23-22(17-28)27-24(30-23)15-18-5-2-1-3-6-18;/h1-8,14,20,26H,9-13,15-17H2;1H
InChIKeyKMHMRXKGLWAIFM-UHFFFAOYSA-N
XLogP4.04
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride?
The IUPAC name of (2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride (CID 171710977) is (2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for (2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for (2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride is Cl.O=C(c1cccc(CC2CCNC2)c1)N1CCc2oc(Cc3ccccc3)nc2C1.
What is the InChIKey of (2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride?
The InChIKey is KMHMRXKGLWAIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2.ClH/c29-25(21-8-4-7-19(14-21)13-20-9-11-26-16-20)28-12-10-23-22(17-28)27-24(30-23)15-18-5-2-1-3-6-18;/h1-8,14,20,26H,9-13,15-17H2;1H.
What are the key properties of (2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride?
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride has a molecular weight of 437.97 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 171710977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).