3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide

C27H34N2O2 — CID 54187000

About 3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide

3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide (PubChem CID 54187000) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
• PubChem CID: 54187000
• Molecular Formula: C27H34N2O2
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.26
• IUPAC Name: 3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
• SMILES: CCCC1=C(C=CC(=O)N[C@H](C)CCCc2cccnc2)CCc2cc(OC)ccc21
• InChI: InChI=1S/C27H34N2O2/c1-4-7-25-22(11-12-23-18-24(31-3)14-15-26(23)25)13-16-27(30)29-20(2)8-5-9-21-10-6-17-28-19-21/h6,10,13-20H,4-5,7-9,11-12H2,1-3H3,(H,29,30)/t20-/m1/s1
• InChIKey: PFUAYIKJPWEFLK-HXUWFJFHSA-N
• XLogP: 5.67
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide?

The IUPAC name of 3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide (CID 54187000) is 3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide.

What is the SMILES notation for 3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide?

The canonical SMILES for 3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide is CCCC1=C(C=CC(=O)N[C@H](C)CCCc2cccnc2)CCc2cc(OC)ccc21.

What is the InChIKey of 3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide?

The InChIKey is PFUAYIKJPWEFLK-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-4-7-25-22(11-12-23-18-24(31-3)14-15-26(23)25)13-16-27(30)29-20(2)8-5-9-21-10-6-17-28-19-21/h6,10,13-20H,4-5,7-9,11-12H2,1-3H3,(H,29,30)/t20-/m1/s1.

What are the key properties of 3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide?

3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide has a molecular weight of 418.58 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-methoxy-1-propyl-3,4-dihydronaphthalen-2-yl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide is sourced from PubChem (CID 54187000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).