4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine

C30H34N4 — CID 139549281

About 4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine

4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine (PubChem CID 139549281) has the molecular formula C30H34N4 and a molecular weight of 450.63 g/mol. Its IUPAC name is 4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine
• PubChem CID: 139549281
• Molecular Formula: C30H34N4
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.28
• IUPAC Name: 4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine
• SMILES: C=C(C)C1[C@@H](Cc2ccnc(N)c2)C(=C)N1C(=C)N1CCCC(c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C30H34N4/c1-20(2)30-28(16-23-13-14-32-29(31)17-23)21(3)34(30)22(4)33-15-7-10-27(19-33)26-12-11-24-8-5-6-9-25(24)18-26/h5-6,8-9,11-14,17-18,27-28,30H,1,3-4,7,10,15-16,19H2,2H3,(H2,31,32)/t27?,28-,30?/m0/s1
• InChIKey: QXSRSOSXZORBTP-JWAPEYQUSA-N
• XLogP: 6.10
• TPSA: 45.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine?

The IUPAC name of 4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine (CID 139549281) is 4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine.

What is the SMILES notation for 4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine?

The canonical SMILES for 4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine is C=C(C)C1[C@@H](Cc2ccnc(N)c2)C(=C)N1C(=C)N1CCCC(c2ccc3ccccc3c2)C1.

What is the InChIKey of 4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine?

The InChIKey is QXSRSOSXZORBTP-JWAPEYQUSA-N. The full InChI is InChI=1S/C30H34N4/c1-20(2)30-28(16-23-13-14-32-29(31)17-23)21(3)34(30)22(4)33-15-7-10-27(19-33)26-12-11-24-8-5-6-9-25(24)18-26/h5-6,8-9,11-14,17-18,27-28,30H,1,3-4,7,10,15-16,19H2,2H3,(H2,31,32)/t27?,28-,30?/m0/s1.

What are the key properties of 4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine?

4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine has a molecular weight of 450.63 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-2-methylidene-1-[1-(3-naphthalen-2-ylpiperidin-1-yl)ethenyl]-4-prop-1-en-2-ylazetidin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 139549281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).