(Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid

C30H45N5O6 — CID 142419207

About (Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid

(Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid (PubChem CID 142419207) has the molecular formula C30H45N5O6 and a molecular weight of 571.72 g/mol. Its IUPAC name is (Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid
• PubChem CID: 142419207
• Molecular Formula: C30H45N5O6
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.34
• IUPAC Name: (Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid
• SMILES: CCCNC(=O)CCC(=O)CC/C=C(\C(=O)O)C1(OC)CCN(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C30H45N5O6/c1-3-17-31-26(37)14-13-24(36)9-4-10-25(28(38)39)30(41-2)15-20-35(21-16-30)29(40)33-19-6-8-23-12-11-22-7-5-18-32-27(22)34-23/h10-12H,3-9,13-21H2,1-2H3,(H,31,37)(H,32,34)(H,33,40)(H,38,39)/b25-10+
• InChIKey: RAMSOPIWIBNBBD-KIBLKLHPSA-N
• XLogP: 3.23
• TPSA: 149.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid?

The IUPAC name of (Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid (CID 142419207) is (Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid.

What is the SMILES notation for (Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid?

The canonical SMILES for (Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid is CCCNC(=O)CCC(=O)CC/C=C(\C(=O)O)C1(OC)CCN(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of (Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid?

The InChIKey is RAMSOPIWIBNBBD-KIBLKLHPSA-N. The full InChI is InChI=1S/C30H45N5O6/c1-3-17-31-26(37)14-13-24(36)9-4-10-25(28(38)39)30(41-2)15-20-35(21-16-30)29(40)33-19-6-8-23-12-11-22-7-5-18-32-27(22)34-23/h10-12H,3-9,13-21H2,1-2H3,(H,31,37)(H,32,34)(H,33,40)(H,38,39)/b25-10+.

What are the key properties of (Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid?

(Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid has a molecular weight of 571.72 g/mol, XLogP of 3.23, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-methoxy-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-4-yl]-6,9-dioxo-9-(propylamino)non-2-enoic acid is sourced from PubChem (CID 142419207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).