(8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C23H33N3O3 — CID 54669071

About (8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54669071) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 54669071
• Molecular Formula: C23H33N3O3
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.25
• IUPAC Name: (8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: CC(C)NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#C[C@H](C)O)cc3)[C@H]2C1
• InChI: InChI=1S/C23H33N3O3/c1-16(2)24-23(29)25-12-4-5-13-26-20(14-25)22(21(26)15-27)19-10-8-18(9-11-19)7-6-17(3)28/h8-11,16-17,20-22,27-28H,4-5,12-15H2,1-3H3,(H,24,29)/t17-,20+,21+,22+/m0/s1
• InChIKey: HBZYSTVFCRYHAG-ZHNGQKSSSA-N
• XLogP: 1.76
• TPSA: 76.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54669071) is (8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is CC(C)NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#C[C@H](C)O)cc3)[C@H]2C1.

What is the InChIKey of (8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is HBZYSTVFCRYHAG-ZHNGQKSSSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-16(2)24-23(29)25-12-4-5-13-26-20(14-25)22(21(26)15-27)19-10-8-18(9-11-19)7-6-17(3)28/h8-11,16-17,20-22,27-28H,4-5,12-15H2,1-3H3,(H,24,29)/t17-,20+,21+,22+/m0/s1.

What are the key properties of (8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54669071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).