(2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

C29H39N7O3 — CID 139463884

About (2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

(2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (PubChem CID 139463884) has the molecular formula C29H39N7O3 and a molecular weight of 533.68 g/mol. Its IUPAC name is (2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
• PubChem CID: 139463884
• Molecular Formula: C29H39N7O3
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.31
• IUPAC Name: (2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
• SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC1COCCN1)Nc1ncnc2ccccc12
• InChI: InChI=1S/C29H39N7O3/c37-29(38)26(35-28-24-8-1-2-9-25(24)32-20-33-28)12-16-36(18-23-19-39-17-14-30-23)15-4-3-7-22-11-10-21-6-5-13-31-27(21)34-22/h1-2,8-11,20,23,26,30H,3-7,12-19H2,(H,31,34)(H,37,38)(H,32,33,35)/t23?,26-/m0/s1
• InChIKey: YJKMWXQGXDRQSC-NASUQTAISA-N
• XLogP: 2.95
• TPSA: 124.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The IUPAC name of (2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (CID 139463884) is (2S)-4-[morpholin-3-ylmethyl-[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 (2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The canonical SMILES for (2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC1COCCN1)Nc1ncnc2ccccc12.

What is the InChIKey of (2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The InChIKey is YJKMWXQGXDRQSC-NASUQTAISA-N. The full InChI is InChI=1S/C29H39N7O3/c37-29(38)26(35-28-24-8-1-2-9-25(24)32-20-33-28)12-16-36(18-23-19-39-17-14-30-23)15-4-3-7-22-11-10-21-6-5-13-31-27(21)34-22/h1-2,8-11,20,23,26,30H,3-7,12-19H2,(H,31,34)(H,37,38)(H,32,33,35)/t23?,26-/m0/s1.

What are the key properties of (2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

(2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid has a molecular weight of 533.68 g/mol, XLogP of 2.95, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is sourced from PubChem (CID 139463884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).