1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea

C37H49N3O6 — CID 4992363

About 1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea

1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 4992363) has the molecular formula C37H49N3O6 and a molecular weight of 631.81 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 4992363
• Molecular Formula: C37H49N3O6
• Molecular Weight: 631.81 g/mol
• Exact Mass: 631.36
• IUPAC Name: 1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CC1C(CN2CCC3(CC2)OCCO3)OC(c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C37H49N3O6/c1-24-32(22-40-11-9-37(10-12-40)43-13-14-44-37)45-34(46-33(24)29-7-5-25(23-41)6-8-29)30-3-2-4-31(18-30)38-35(42)39-36-19-26-15-27(20-36)17-28(16-26)21-36/h2-8,18,24,26-28,32-34,41H,9-17,19-23H2,1H3,(H2,38,39,42)
• InChIKey: GEUQSACKVUDANI-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 101.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.81
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (CID 4992363) is 1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

What is the SMILES notation for 1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The canonical SMILES for 1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is CC1C(CN2CCC3(CC2)OCCO3)OC(c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of 1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The InChIKey is GEUQSACKVUDANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O6/c1-24-32(22-40-11-9-37(10-12-40)43-13-14-44-37)45-34(46-33(24)29-7-5-25(23-41)6-8-29)30-3-2-4-31(18-30)38-35(42)39-36-19-26-15-27(20-36)17-28(16-26)21-36/h2-8,18,24,26-28,32-34,41H,9-17,19-23H2,1H3,(H2,38,39,42).

What are the key properties of 1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 631.81 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 4992363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).