3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one

C24H31ClN6O3 — CID 123483956

About 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one

3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one (PubChem CID 123483956) has the molecular formula C24H31ClN6O3 and a molecular weight of 487.00 g/mol. Its IUPAC name is 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 123483956
• Molecular Formula: C24H31ClN6O3
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.21
• IUPAC Name: 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one
• SMILES: Cc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCC(OCC(=O)N3CCCCC3)CC2)n1
• InChI: InChI=1S/C24H31ClN6O3/c1-18-26-28-31(27-18)16-20-15-21(25)7-5-19(20)6-8-23(32)30-13-9-22(10-14-30)34-17-24(33)29-11-3-2-4-12-29/h5-8,15,22H,2-4,9-14,16-17H2,1H3
• InChIKey: FURUYJOSJNHLSU-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 93.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one (CID 123483956) is 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one is Cc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCC(OCC(=O)N3CCCCC3)CC2)n1.

What is the InChIKey of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one?

The InChIKey is FURUYJOSJNHLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O3/c1-18-26-28-31(27-18)16-20-15-21(25)7-5-19(20)6-8-23(32)30-13-9-22(10-14-30)34-17-24(33)29-11-3-2-4-12-29/h5-8,15,22H,2-4,9-14,16-17H2,1H3.

What are the key properties of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one?

3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 487.00 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123483956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).