(4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone

C29H35N3O4 — CID 90686137

IUPAC(4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone
SMILESCC1(C(=O)N2CCCC2CO)C=C(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)NO1
InChIInChI=1S/C29H35N3O4/c1-29(28(35)32-15-5-8-25(32)20-33)19-26(30-36-29)23-9-11-24(12-10-23)27(34)31-16-13-22(14-17-31)18-21-6-3-2-4-7-21/h2-4,6-7,9-12,19,22,25,30,33H,5,8,13-18,20H2,1H3
InChIKeyVRVJDNIEAHNUAV-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.40
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone

(4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone (PubChem CID 90686137) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone
PubChem CID90686137
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name(4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone
SMILESCC1(C(=O)N2CCCC2CO)C=C(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)NO1
InChIInChI=1S/C29H35N3O4/c1-29(28(35)32-15-5-8-25(32)20-33)19-26(30-36-29)23-9-11-24(12-10-23)27(34)31-16-13-22(14-17-31)18-21-6-3-2-4-7-21/h2-4,6-7,9-12,19,22,25,30,33H,5,8,13-18,20H2,1H3
InChIKeyVRVJDNIEAHNUAV-UHFFFAOYSA-N
XLogP3.40
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone (CID 90686137) is (4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone is CC1(C(=O)N2CCCC2CO)C=C(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)NO1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone?
The InChIKey is VRVJDNIEAHNUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-29(28(35)32-15-5-8-25(32)20-33)19-26(30-36-29)23-9-11-24(12-10-23)27(34)31-16-13-22(14-17-31)18-21-6-3-2-4-7-21/h2-4,6-7,9-12,19,22,25,30,33H,5,8,13-18,20H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone?
(4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone has a molecular weight of 489.62 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone is sourced from PubChem (CID 90686137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).