(1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol

C29H30N4O2 — CID 134195261

About (1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol

(1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol (PubChem CID 134195261) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
• PubChem CID: 134195261
• Molecular Formula: C29H30N4O2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.24
• IUPAC Name: (1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
• SMILES: O[C@@H](C[C@H]1c2ccccc2-c2cncn21)C12CC3CC(C1)C(Nc1nc4ccccc4o1)C(C3)C2
• InChI: InChI=1S/C29H30N4O2/c34-26(11-23-20-5-1-2-6-21(20)24-15-30-16-33(23)24)29-12-17-9-18(13-29)27(19(10-17)14-29)32-28-31-22-7-3-4-8-25(22)35-28/h1-8,15-19,23,26-27,34H,9-14H2,(H,31,32)/t17?,18?,19?,23-,26-,27?,29?/m0/s1
• InChIKey: HUTHQXBSAOVDCZ-FZHWXLAMSA-N
• XLogP: 5.65
• TPSA: 76.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol?

The IUPAC name of (1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol (CID 134195261) is (1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol.

What is the SMILES notation for (1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol?

The canonical SMILES for (1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol is O[C@@H](C[C@H]1c2ccccc2-c2cncn21)C12CC3CC(C1)C(Nc1nc4ccccc4o1)C(C3)C2.

What is the InChIKey of (1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol?

The InChIKey is HUTHQXBSAOVDCZ-FZHWXLAMSA-N. The full InChI is InChI=1S/C29H30N4O2/c34-26(11-23-20-5-1-2-6-21(20)24-15-30-16-33(23)24)29-12-17-9-18(13-29)27(19(10-17)14-29)32-28-31-22-7-3-4-8-25(22)35-28/h1-8,15-19,23,26-27,34H,9-14H2,(H,31,32)/t17?,18?,19?,23-,26-,27?,29?/m0/s1.

What are the key properties of (1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol?

(1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol has a molecular weight of 466.59 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol is sourced from PubChem (CID 134195261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).