N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide

C27H28N6O3 — CID 154584691

About N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide

N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide (PubChem CID 154584691) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide
• PubChem CID: 154584691
• Molecular Formula: C27H28N6O3
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.22
• IUPAC Name: N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide
• SMILES: Cc1oncc1-c1ccc2nc(N3CC[C@@H](NC(=O)C4CCC4)C3)n3c2c1OC[C@@H]3c1ccccn1
• InChI: InChI=1S/C27H28N6O3/c1-16-20(13-29-36-16)19-8-9-22-24-25(19)35-15-23(21-7-2-3-11-28-21)33(24)27(31-22)32-12-10-18(14-32)30-26(34)17-5-4-6-17/h2-3,7-9,11,13,17-18,23H,4-6,10,12,14-15H2,1H3,(H,30,34)/t18-,23-/m1/s1
• InChIKey: ZNATUFCMNYQTLL-WZONZLPQSA-N
• XLogP: 3.87
• TPSA: 98.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide?

The IUPAC name of N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide (CID 154584691) is N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide.

What is the SMILES notation for N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide?

The canonical SMILES for N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide is Cc1oncc1-c1ccc2nc(N3CC[C@@H](NC(=O)C4CCC4)C3)n3c2c1OC[C@@H]3c1ccccn1.

What is the InChIKey of N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide?

The InChIKey is ZNATUFCMNYQTLL-WZONZLPQSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-16-20(13-29-36-16)19-8-9-22-24-25(19)35-15-23(21-7-2-3-11-28-21)33(24)27(31-22)32-12-10-18(14-32)30-26(34)17-5-4-6-17/h2-3,7-9,11,13,17-18,23H,4-6,10,12,14-15H2,1H3,(H,30,34)/t18-,23-/m1/s1.

What are the key properties of N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide?

N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(11S)-7-(5-methyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 154584691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).