2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide

C32H46N4O3 — CID 130249331

About 2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide

2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide (PubChem CID 130249331) has the molecular formula C32H46N4O3 and a molecular weight of 534.75 g/mol. Its IUPAC name is 2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide
• PubChem CID: 130249331
• Molecular Formula: C32H46N4O3
• Molecular Weight: 534.75 g/mol
• Exact Mass: 534.36
• IUPAC Name: 2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide
• SMILES: COc1ccnc(NC(=O)CN2CCC[C@](c3ccccc3)(N(C)C)CCCC(CC3CCC3)C(C)C2=O)c1
• InChI: InChI=1S/C32H46N4O3/c1-24-26(21-25-11-8-12-25)13-9-17-32(35(2)3,27-14-6-5-7-15-27)18-10-20-36(31(24)38)23-30(37)34-29-22-28(39-4)16-19-33-29/h5-7,14-16,19,22,24-26H,8-13,17-18,20-21,23H2,1-4H3,(H,33,34,37)/t24?,26?,32-/m1/s1
• InChIKey: QXCPUQNNPDLAKF-XGHGPEJISA-N
• XLogP: 5.72
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide?

The IUPAC name of 2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide (CID 130249331) is 2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide.

What is the SMILES notation for 2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide?

The canonical SMILES for 2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide is COc1ccnc(NC(=O)CN2CCC[C@](c3ccccc3)(N(C)C)CCCC(CC3CCC3)C(C)C2=O)c1.

What is the InChIKey of 2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide?

The InChIKey is QXCPUQNNPDLAKF-XGHGPEJISA-N. The full InChI is InChI=1S/C32H46N4O3/c1-24-26(21-25-11-8-12-25)13-9-17-32(35(2)3,27-14-6-5-7-15-27)18-10-20-36(31(24)38)23-30(37)34-29-22-28(39-4)16-19-33-29/h5-7,14-16,19,22,24-26H,8-13,17-18,20-21,23H2,1-4H3,(H,33,34,37)/t24?,26?,32-/m1/s1.

What are the key properties of 2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide?

2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide has a molecular weight of 534.75 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-4-(cyclobutylmethyl)-8-(dimethylamino)-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-N-(4-methoxy-2-pyridinyl)acetamide is sourced from PubChem (CID 130249331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).