3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

C29H34N6O2 — CID 3175264

IUPAC3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCC1=C2C(=CC=C1)C=C(C(=O)N2)C(C3=NN=NN3CC4CCCO4)N5CCC(CC5)CC6=CC=CC=C6
InChIInChI=1S/C29H34N6O2/c1-20-7-5-10-23-18-25(29(36)30-26(20)23)27(28-31-32-33-35(28)19-24-11-6-16-37-24)34-14-12-22(13-15-34)17-21-8-3-2-4-9-21/h2-5,7-10,18,22,24,27H,6,11-17,19H2,1H3,(H,30,36)
InChIKeyDDQQCGKJGXBSRX-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.00
Rot. Bonds7

About 3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3175264) has the molecular formula C29H34N6O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID3175264
Molecular FormulaC29H34N6O2
Molecular Weight498.60 g/mol
Exact Mass498.27
IUPAC Name3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCC1=C2C(=CC=C1)C=C(C(=O)N2)C(C3=NN=NN3CC4CCCO4)N5CCC(CC5)CC6=CC=CC=C6
InChIInChI=1S/C29H34N6O2/c1-20-7-5-10-23-18-25(29(36)30-26(20)23)27(28-31-32-33-35(28)19-24-11-6-16-37-24)34-14-12-22(13-15-34)17-21-8-3-2-4-9-21/h2-5,7-10,18,22,24,27H,6,11-17,19H2,1H3,(H,30,36)
InChIKeyDDQQCGKJGXBSRX-UHFFFAOYSA-N
XLogP4.00
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity808

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 3175264) is 3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is CC1=C2C(=CC=C1)C=C(C(=O)N2)C(C3=NN=NN3CC4CCCO4)N5CCC(CC5)CC6=CC=CC=C6.
What is the InChIKey of 3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is DDQQCGKJGXBSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-20-7-5-10-23-18-25(29(36)30-26(20)23)27(28-31-32-33-35(28)19-24-11-6-16-37-24)34-14-12-22(13-15-34)17-21-8-3-2-4-9-21/h2-5,7-10,18,22,24,27H,6,11-17,19H2,1H3,(H,30,36).
What are the key properties of 3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 498.60 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3175264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).