1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea

C42H51N5O5 — CID 6707191

About 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea

1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6707191) has the molecular formula C42H51N5O5 and a molecular weight of 705.90 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6707191
• Molecular Formula: C42H51N5O5
• Molecular Weight: 705.90 g/mol
• Exact Mass: 705.39
• IUPAC Name: 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: O=C(Nc1ccc([C@@H]2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C42H51N5O5/c48-26-28-6-8-32(9-7-28)37-21-36(25-46-16-14-42(15-17-46)39(49)43-27-47(42)35-4-2-1-3-5-35)51-38(52-37)33-10-12-34(13-11-33)44-40(50)45-41-22-29-18-30(23-41)20-31(19-29)24-41/h1-13,29-31,36-38,48H,14-27H2,(H,43,49)(H2,44,45,50)/t29?,30?,31?,36-,37+,38+,41?/m0/s1
• InChIKey: FNQMYGGPCVFHNQ-FGQJSXMWSA-N
• XLogP: 6.24
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.90
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6707191) is 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea.

What is the SMILES notation for 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea?

The canonical SMILES for 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea is O=C(Nc1ccc([C@@H]2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1)NC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea?

The InChIKey is FNQMYGGPCVFHNQ-FGQJSXMWSA-N. The full InChI is InChI=1S/C42H51N5O5/c48-26-28-6-8-32(9-7-28)37-21-36(25-46-16-14-42(15-17-46)39(49)43-27-47(42)35-4-2-1-3-5-35)51-38(52-37)33-10-12-34(13-11-33)44-40(50)45-41-22-29-18-30(23-41)20-31(19-29)24-41/h1-13,29-31,36-38,48H,14-27H2,(H,43,49)(H2,44,45,50)/t29?,30?,31?,36-,37+,38+,41?/m0/s1.

What are the key properties of 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea?

1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 705.90 g/mol, XLogP of 6.24, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6707191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).