(14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one

C27H37N3O4 — CID 122165544

About (14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one

(14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one (PubChem CID 122165544) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is (14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one.

Molecular Properties

• Compound Name: (14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
• PubChem CID: 122165544
• Molecular Formula: C27H37N3O4
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.28
• IUPAC Name: (14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
• SMILES: O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCC1)CC2=O)N1CC[C@@H](O)C1
• InChI: InChI=1S/C27H37N3O4/c31-24-11-13-29(18-24)26(32)15-20-10-12-28-16-21(20)6-4-14-34-25-9-2-1-5-22(25)17-30(19-27(28)33)23-7-3-8-23/h1-2,4-6,9,20-21,23-24,31H,3,7-8,10-19H2/b6-4-/t20-,21-,24+/m0/s1
• InChIKey: KBYLZQFFEUTFDE-KSDZZCKTSA-N
• XLogP: 2.44
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The IUPAC name of (14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one (CID 122165544) is (14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one.

What is the SMILES notation for (14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The canonical SMILES for (14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one is O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCC1)CC2=O)N1CC[C@@H](O)C1.

What is the InChIKey of (14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The InChIKey is KBYLZQFFEUTFDE-KSDZZCKTSA-N. The full InChI is InChI=1S/C27H37N3O4/c31-24-11-13-29(18-24)26(32)15-20-10-12-28-16-21(20)6-4-14-34-25-9-2-1-5-22(25)17-30(19-27(28)33)23-7-3-8-23/h1-2,4-6,9,20-21,23-24,31H,3,7-8,10-19H2/b6-4-/t20-,21-,24+/m0/s1.

What are the key properties of (14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

(14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one has a molecular weight of 467.61 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one is sourced from PubChem (CID 122165544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).