1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea

C34H47N7O4 — CID 143943039

About 1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea

1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea (PubChem CID 143943039) has the molecular formula C34H47N7O4 and a molecular weight of 617.80 g/mol. Its IUPAC name is 1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea
• PubChem CID: 143943039
• Molecular Formula: C34H47N7O4
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.37
• IUPAC Name: 1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea
• SMILES: C=C(C(=O)N1CCNC(=O)C1(C)C)/C(=C\N(C)C(C)(C)C)NC(=O)Nc1ccc(C)c(-c2ccc(CN3CCOCC3)nc2)c1
• InChI: InChI=1S/C34H47N7O4/c1-23-9-11-26(19-28(23)25-10-12-27(36-20-25)21-40-15-17-45-18-16-40)37-32(44)38-29(22-39(8)33(3,4)5)24(2)30(42)41-14-13-35-31(43)34(41,6)7/h9-12,19-20,22H,2,13-18,21H2,1,3-8H3,(H,35,43)(H2,37,38,44)/b29-22+
• InChIKey: YLZVGCWTCKJCOB-QUPMIFSKSA-N
• XLogP: 3.88
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.80
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?

The IUPAC name of 1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea (CID 143943039) is 1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea.

What is the SMILES notation for 1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?

The canonical SMILES for 1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea is C=C(C(=O)N1CCNC(=O)C1(C)C)/C(=C\N(C)C(C)(C)C)NC(=O)Nc1ccc(C)c(-c2ccc(CN3CCOCC3)nc2)c1.

What is the InChIKey of 1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?

The InChIKey is YLZVGCWTCKJCOB-QUPMIFSKSA-N. The full InChI is InChI=1S/C34H47N7O4/c1-23-9-11-26(19-28(23)25-10-12-27(36-20-25)21-40-15-17-45-18-16-40)37-32(44)38-29(22-39(8)33(3,4)5)24(2)30(42)41-14-13-35-31(43)34(41,6)7/h9-12,19-20,22H,2,13-18,21H2,1,3-8H3,(H,35,43)(H2,37,38,44)/b29-22+.

What are the key properties of 1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea?

1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea has a molecular weight of 617.80 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1E)-1-[tert-butyl(methyl)amino]-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)buta-1,3-dien-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 143943039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).