3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea

C30H48N8O — CID 23649439

IUPAC3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea
SMILESO=C(NC1CCC(CN2CCC3(CCN(C4CCCCC4)CC3)C2)CC1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C30H48N8O/c39-29(38(21-27-31-13-14-32-27)22-28-33-15-16-34-28)35-25-8-6-24(7-9-25)20-36-17-10-30(23-36)11-18-37(19-12-30)26-4-2-1-3-5-26/h13-16,24-26H,1-12,17-23H2,(H,31,32)(H,33,34)(H,35,39)
InChIKeyQGRORQPNFSATQJ-UHFFFAOYSA-N
MW536.77 g/mol
LogP4.52
Rot. Bonds8

About 3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea

3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea (PubChem CID 23649439) has the molecular formula C30H48N8O and a molecular weight of 536.77 g/mol. Its IUPAC name is 3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea
PubChem CID23649439
Molecular FormulaC30H48N8O
Molecular Weight536.77 g/mol
Exact Mass536.40
IUPAC Name3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea
SMILESO=C(NC1CCC(CN2CCC3(CCN(C4CCCCC4)CC3)C2)CC1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C30H48N8O/c39-29(38(21-27-31-13-14-32-27)22-28-33-15-16-34-28)35-25-8-6-24(7-9-25)20-36-17-10-30(23-36)11-18-37(19-12-30)26-4-2-1-3-5-26/h13-16,24-26H,1-12,17-23H2,(H,31,32)(H,33,34)(H,35,39)
InChIKeyQGRORQPNFSATQJ-UHFFFAOYSA-N
XLogP4.52
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.77
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea?
The IUPAC name of 3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea (CID 23649439) is 3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea.
What is the SMILES notation for 3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea?
The canonical SMILES for 3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea is O=C(NC1CCC(CN2CCC3(CCN(C4CCCCC4)CC3)C2)CC1)N(Cc1ncc[nH]1)Cc1ncc[nH]1.
What is the InChIKey of 3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea?
The InChIKey is QGRORQPNFSATQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N8O/c39-29(38(21-27-31-13-14-32-27)22-28-33-15-16-34-28)35-25-8-6-24(7-9-25)20-36-17-10-30(23-36)11-18-37(19-12-30)26-4-2-1-3-5-26/h13-16,24-26H,1-12,17-23H2,(H,31,32)(H,33,34)(H,35,39).
What are the key properties of 3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea?
3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea has a molecular weight of 536.77 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea is sourced from PubChem (CID 23649439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).