tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate

C47H51N7O8 — CID 135345110

About tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate (PubChem CID 135345110) has the molecular formula C47H51N7O8 and a molecular weight of 841.97 g/mol. Its IUPAC name is tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate
• PubChem CID: 135345110
• Molecular Formula: C47H51N7O8
• Molecular Weight: 841.97 g/mol
• Exact Mass: 841.38
• IUPAC Name: tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(N(O)c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5=O)cc4)ncc23)c(OC)c1
• InChI: InChI=1S/C47H51N7O8/c1-30-17-18-48-25-38(30)40-21-33-22-43(54(57)35-13-11-34(12-14-35)53-20-19-51(29-44(53)55)46(56)62-47(2,3)4)49-26-39(33)45(50-40)52(27-31-9-15-36(58-5)23-41(31)60-7)28-32-10-16-37(59-6)24-42(32)61-8/h9-18,21-26,57H,19-20,27-29H2,1-8H3
• InChIKey: HIODTIIQQRJIHU-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 152.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.97
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate (CID 135345110) is tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(N(O)c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5=O)cc4)ncc23)c(OC)c1.

What is the InChIKey of tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate?

The InChIKey is HIODTIIQQRJIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N7O8/c1-30-17-18-48-25-38(30)40-21-33-22-43(54(57)35-13-11-34(12-14-35)53-20-19-51(29-44(53)55)46(56)62-47(2,3)4)49-26-39(33)45(50-40)52(27-31-9-15-36(58-5)23-41(31)60-7)28-32-10-16-37(59-6)24-42(32)61-8/h9-18,21-26,57H,19-20,27-29H2,1-8H3.

What are the key properties of tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate?

tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 841.97 g/mol, XLogP of 8.35, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-hydroxyamino]phenyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 135345110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).