tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate

C48H56N8O8 — CID 135344674

About tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate (PubChem CID 135344674) has the molecular formula C48H56N8O8 and a molecular weight of 873.02 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate
• PubChem CID: 135344674
• Molecular Formula: C48H56N8O8
• Molecular Weight: 873.02 g/mol
• Exact Mass: 872.42
• IUPAC Name: tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(NC(=O)[C@H]4C[C@@H]4c4cnn(CCOCCNC(=O)OC(C)(C)C)c4)ncc23)c(OC)c1
• InChI: InChI=1S/C48H56N8O8/c1-30-13-14-49-25-39(30)41-19-33-20-44(54-46(57)38-23-37(38)34-24-52-56(29-34)16-18-63-17-15-50-47(58)64-48(2,3)4)51-26-40(33)45(53-41)55(27-31-9-11-35(59-5)21-42(31)61-7)28-32-10-12-36(60-6)22-43(32)62-8/h9-14,19-22,24-26,29,37-38H,15-18,23,27-28H2,1-8H3,(H,50,58)(H,51,54,57)/t37-,38+/m1/s1
• InChIKey: QOWWBSASZRJDFN-AMAPPZPBSA-N
• XLogP: 7.72
• TPSA: 173.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.02
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate (CID 135344674) is tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(NC(=O)[C@H]4C[C@@H]4c4cnn(CCOCCNC(=O)OC(C)(C)C)c4)ncc23)c(OC)c1.

What is the InChIKey of tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate?

The InChIKey is QOWWBSASZRJDFN-AMAPPZPBSA-N. The full InChI is InChI=1S/C48H56N8O8/c1-30-13-14-49-25-39(30)41-19-33-20-44(54-46(57)38-23-37(38)34-24-52-56(29-34)16-18-63-17-15-50-47(58)64-48(2,3)4)51-26-40(33)45(53-41)55(27-31-9-11-35(59-5)21-42(31)61-7)28-32-10-12-36(60-6)22-43(32)62-8/h9-14,19-22,24-26,29,37-38H,15-18,23,27-28H2,1-8H3,(H,50,58)(H,51,54,57)/t37-,38+/m1/s1.

What are the key properties of tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate has a molecular weight of 873.02 g/mol, XLogP of 7.72, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate is sourced from PubChem (CID 135344674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).