(1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

C49H78N8O10 — CID 178062232

About (1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

(1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (PubChem CID 178062232) has the molecular formula C49H78N8O10 and a molecular weight of 939.21 g/mol. Its IUPAC name is (1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

Molecular Properties

• Compound Name: (1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
• PubChem CID: 178062232
• Molecular Formula: C49H78N8O10
• Molecular Weight: 939.21 g/mol
• Exact Mass: 938.58
• IUPAC Name: (1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
• SMILES: CN1CCCC1CO.O=CCCCCCNC(=O)CCOCCOCCOCCOCCOCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncnc2ccccc12)C(=O)O
• InChI: InChI=1S/C43H65N7O9.C6H13NO/c51-23-8-2-1-6-18-44-40(52)17-24-55-26-28-57-30-32-59-33-31-58-29-27-56-25-22-50(20-7-5-11-36-15-14-35-10-9-19-45-41(35)48-36)21-16-39(43(53)54)49-42-37-12-3-4-13-38(37)46-34-47-42;1-7-4-2-3-6(7)5-8/h3-4,12-15,23,34,39H,1-2,5-11,16-22,24-33H2,(H,44,52)(H,45,48)(H,53,54)(H,46,47,49);6,8H,2-5H2,1H3
• InChIKey: SFHSTYORZXIKSD-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 219.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.21
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The IUPAC name of (1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (CID 178062232) is (1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

What is the SMILES notation for (1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The canonical SMILES for (1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is CN1CCCC1CO.O=CCCCCCNC(=O)CCOCCOCCOCCOCCOCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncnc2ccccc12)C(=O)O.

What is the InChIKey of (1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The InChIKey is SFHSTYORZXIKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65N7O9.C6H13NO/c51-23-8-2-1-6-18-44-40(52)17-24-55-26-28-57-30-32-59-33-31-58-29-27-56-25-22-50(20-7-5-11-36-15-14-35-10-9-19-45-41(35)48-36)21-16-39(43(53)54)49-42-37-12-3-4-13-38(37)46-34-47-42;1-7-4-2-3-6(7)5-8/h3-4,12-15,23,34,39H,1-2,5-11,16-22,24-33H2,(H,44,52)(H,45,48)(H,53,54)(H,46,47,49);6,8H,2-5H2,1H3.

What are the key properties of (1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

(1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid has a molecular weight of 939.21 g/mol, XLogP of 4.38, 36 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpyrrolidin-2-yl)methanol;4-[2-[2-[2-[2-[2-[3-oxo-3-(6-oxohexylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is sourced from PubChem (CID 178062232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).