1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea

C32H34ClN5O5 — CID 46371892

About 1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea

1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea (PubChem CID 46371892) has the molecular formula C32H34ClN5O5 and a molecular weight of 604.11 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea
• PubChem CID: 46371892
• Molecular Formula: C32H34ClN5O5
• Molecular Weight: 604.11 g/mol
• Exact Mass: 603.22
• IUPAC Name: 1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea
• SMILES: O=C(Nc1ccc(Cl)cc1)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C32H34ClN5O5/c33-24-5-7-25(8-6-24)34-31(41)35-26-17-22(30(40)36-12-10-32(11-13-36)42-14-15-43-32)4-9-28(26)37-18-21-16-23(20-37)27-2-1-3-29(39)38(27)19-21/h1-9,17,21,23H,10-16,18-20H2,(H2,34,35,41)
• InChIKey: SJDKPWPSCMOUJY-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.11
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea (CID 46371892) is 1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of 1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea?

The InChIKey is SJDKPWPSCMOUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O5/c33-24-5-7-25(8-6-24)34-31(41)35-26-17-22(30(40)36-12-10-32(11-13-36)42-14-15-43-32)4-9-28(26)37-18-21-16-23(20-37)27-2-1-3-29(39)38(27)19-21/h1-9,17,21,23H,10-16,18-20H2,(H2,34,35,41).

What are the key properties of 1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea?

1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea has a molecular weight of 604.11 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]urea is sourced from PubChem (CID 46371892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).