3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine

C27H40N6O2 — CID 145050309

About 3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine

3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine (PubChem CID 145050309) has the molecular formula C27H40N6O2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine.

Molecular Properties

• Compound Name: 3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine
• PubChem CID: 145050309
• Molecular Formula: C27H40N6O2
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.32
• IUPAC Name: 3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine
• SMILES: C=CN(N)c1cccc(C(CC(=O)O)CN2CCC(CCc3ccc4c(n3)NCCC4)C2)c1.CN
• InChI: InChI=1S/C26H35N5O2.CH5N/c1-2-31(27)24-7-3-5-21(15-24)22(16-25(32)33)18-30-14-12-19(17-30)8-10-23-11-9-20-6-4-13-28-26(20)29-23;1-2/h2-3,5,7,9,11,15,19,22H,1,4,6,8,10,12-14,16-18,27H2,(H,28,29)(H,32,33);2H2,1H3
• InChIKey: WRMQRVGLBQLLHF-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 120.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine?

The IUPAC name of 3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine (CID 145050309) is 3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine.

What is the SMILES notation for 3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine?

The canonical SMILES for 3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine is C=CN(N)c1cccc(C(CC(=O)O)CN2CCC(CCc3ccc4c(n3)NCCC4)C2)c1.CN.

What is the InChIKey of 3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine?

The InChIKey is WRMQRVGLBQLLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2.CH5N/c1-2-31(27)24-7-3-5-21(15-24)22(16-25(32)33)18-30-14-12-19(17-30)8-10-23-11-9-20-6-4-13-28-26(20)29-23;1-2/h2-3,5,7,9,11,15,19,22H,1,4,6,8,10,12-14,16-18,27H2,(H,28,29)(H,32,33);2H2,1H3.

What are the key properties of 3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine?

3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine has a molecular weight of 480.66 g/mol, XLogP of 3.35, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[amino(ethenyl)amino]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid;methanamine is sourced from PubChem (CID 145050309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).