4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide

C45H55N7O5 — CID 121266102

About 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide

4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide (PubChem CID 121266102) has the molecular formula C45H55N7O5 and a molecular weight of 773.98 g/mol. Its IUPAC name is 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide
• PubChem CID: 121266102
• Molecular Formula: C45H55N7O5
• Molecular Weight: 773.98 g/mol
• Exact Mass: 773.43
• IUPAC Name: 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide
• SMILES: CNc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(=O)NCCCC5CCN(C)CC5)c(OC)c4)c3)c3ccccc23)c1OC
• InChI: InChI=1S/C45H55N7O5/c1-45(2,3)30-25-37(46-4)42(56-7)38(26-30)51-44(54)50-36-16-17-39(34-13-9-8-12-33(34)36)57-32-18-22-47-41(28-32)49-31-14-15-35(40(27-31)55-6)43(53)48-21-10-11-29-19-23-52(5)24-20-29/h8-9,12-18,22,25-29,46H,10-11,19-21,23-24H2,1-7H3,(H,47,49)(H,48,53)(H2,50,51,54)
• InChIKey: XSVRZHIDHQWHTN-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 138.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.98
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	5
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 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide?

The IUPAC name of 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide (CID 121266102) is 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide.

What is the SMILES notation for 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide?

The canonical SMILES for 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide is CNc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(=O)NCCCC5CCN(C)CC5)c(OC)c4)c3)c3ccccc23)c1OC.

What is the InChIKey of 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide?

The InChIKey is XSVRZHIDHQWHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N7O5/c1-45(2,3)30-25-37(46-4)42(56-7)38(26-30)51-44(54)50-36-16-17-39(34-13-9-8-12-33(34)36)57-32-18-22-47-41(28-32)49-31-14-15-35(40(27-31)55-6)43(53)48-21-10-11-29-19-23-52(5)24-20-29/h8-9,12-18,22,25-29,46H,10-11,19-21,23-24H2,1-7H3,(H,47,49)(H,48,53)(H2,50,51,54).

What are the key properties of 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide?

4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide has a molecular weight of 773.98 g/mol, XLogP of 9.62, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide is sourced from PubChem (CID 121266102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).