5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane

C45H57N9O5 — CID 143973665

About 5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane

5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane (PubChem CID 143973665) has the molecular formula C45H57N9O5 and a molecular weight of 804.01 g/mol. Its IUPAC name is 5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane.

Molecular Properties

• Compound Name: 5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane
• PubChem CID: 143973665
• Molecular Formula: C45H57N9O5
• Molecular Weight: 804.01 g/mol
• Exact Mass: 803.45
• IUPAC Name: 5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane
• SMILES: CC.CCN(CC)CCCCCNc1cc(C(N)=O)c(N2CCN(C(=O)CNc3ccc(C(N)=O)c4ccc(Nc5ccc6c(c5)OCO6)cc34)CC2)c2cccnc12
• InChI: InChI=1S/C43H51N9O5.C2H6/c1-3-50(4-2)18-7-5-6-16-46-36-25-34(43(45)55)41(32-9-8-17-47-40(32)36)52-21-19-51(20-22-52)39(53)26-48-35-14-13-31(42(44)54)30-12-10-28(23-33(30)35)49-29-11-15-37-38(24-29)57-27-56-37;1-2/h8-15,17,23-25,46,48-49H,3-7,16,18-22,26-27H2,1-2H3,(H2,44,54)(H2,45,55);1-2H3
• InChIKey: NWPZAFBDSRGYPT-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 180.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.01
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane?

The IUPAC name of 5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane (CID 143973665) is 5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane.

What is the SMILES notation for 5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane?

The canonical SMILES for 5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane is CC.CCN(CC)CCCCCNc1cc(C(N)=O)c(N2CCN(C(=O)CNc3ccc(C(N)=O)c4ccc(Nc5ccc6c(c5)OCO6)cc34)CC2)c2cccnc12.

What is the InChIKey of 5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane?

The InChIKey is NWPZAFBDSRGYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N9O5.C2H6/c1-3-50(4-2)18-7-5-6-16-46-36-25-34(43(45)55)41(32-9-8-17-47-40(32)36)52-21-19-51(20-22-52)39(53)26-48-35-14-13-31(42(44)54)30-12-10-28(23-33(30)35)49-29-11-15-37-38(24-29)57-27-56-37;1-2/h8-15,17,23-25,46,48-49H,3-7,16,18-22,26-27H2,1-2H3,(H2,44,54)(H2,45,55);1-2H3.

What are the key properties of 5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane?

5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane has a molecular weight of 804.01 g/mol, XLogP of 6.77, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[[7-(1,3-benzodioxol-5-ylamino)-4-carbamoylnaphthalen-1-yl]amino]acetyl]piperazin-1-yl]-8-[5-(diethylamino)pentylamino]quinoline-6-carboxamide;ethane is sourced from PubChem (CID 143973665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).