tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate

C34H51N7O5 — CID 176577408

About tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate

tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate (PubChem CID 176577408) has the molecular formula C34H51N7O5 and a molecular weight of 637.83 g/mol. Its IUPAC name is tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate
• PubChem CID: 176577408
• Molecular Formula: C34H51N7O5
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.40
• IUPAC Name: tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate
• SMILES: CCc1cccc(-c2cnc(C(=O)N3CCN(CC4CCN(CC(=O)NCCN(C)O)CC4)CC3)c(NC(=O)OC(C)(C)C)c2)c1
• InChI: InChI=1S/C34H51N7O5/c1-6-25-8-7-9-27(20-25)28-21-29(37-33(44)46-34(2,3)4)31(36-22-28)32(43)41-18-16-40(17-19-41)23-26-10-13-39(14-11-26)24-30(42)35-12-15-38(5)45/h7-9,20-22,26,45H,6,10-19,23-24H2,1-5H3,(H,35,42)(H,37,44)
• InChIKey: XEAWIDAWRTVYKC-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 130.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate (CID 176577408) is tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate is CCc1cccc(-c2cnc(C(=O)N3CCN(CC4CCN(CC(=O)NCCN(C)O)CC4)CC3)c(NC(=O)OC(C)(C)C)c2)c1.

What is the InChIKey of tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate?

The InChIKey is XEAWIDAWRTVYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N7O5/c1-6-25-8-7-9-27(20-25)28-21-29(37-33(44)46-34(2,3)4)31(36-22-28)32(43)41-18-16-40(17-19-41)23-26-10-13-39(14-11-26)24-30(42)35-12-15-38(5)45/h7-9,20-22,26,45H,6,10-19,23-24H2,1-5H3,(H,35,42)(H,37,44).

What are the key properties of tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate?

tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate has a molecular weight of 637.83 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 176577408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).