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

C29H46N8O — CID 23649060

IUPAC3-[4-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea
SMILESO=C(NC1CCC(N2CCC3(CCN(C4CCCCC4)CC3)C2)CC1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C29H46N8O/c38-28(37(20-26-30-13-14-31-26)21-27-32-15-16-33-27)34-23-6-8-25(9-7-23)36-19-12-29(22-36)10-17-35(18-11-29)24-4-2-1-3-5-24/h13-16,23-25H,1-12,17-22H2,(H,30,31)(H,32,33)(H,34,38)
InChIKeyXVHPZCUAQHIWLF-UHFFFAOYSA-N
MW522.74 g/mol
LogP4.28
Rot. Bonds7

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

3-[4-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea (PubChem CID 23649060) has the molecular formula C29H46N8O and a molecular weight of 522.74 g/mol. Its IUPAC name is 3-[4-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[4-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea
PubChem CID23649060
Molecular FormulaC29H46N8O
Molecular Weight522.74 g/mol
Exact Mass522.38
IUPAC Name3-[4-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea
SMILESO=C(NC1CCC(N2CCC3(CCN(C4CCCCC4)CC3)C2)CC1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C29H46N8O/c38-28(37(20-26-30-13-14-31-26)21-27-32-15-16-33-27)34-23-6-8-25(9-7-23)36-19-12-29(22-36)10-17-35(18-11-29)24-4-2-1-3-5-24/h13-16,23-25H,1-12,17-22H2,(H,30,31)(H,32,33)(H,34,38)
InChIKeyXVHPZCUAQHIWLF-UHFFFAOYSA-N
XLogP4.28
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 54.28
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)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)cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea (CID 23649060) is 3-[4-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)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)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)cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea is O=C(NC1CCC(N2CCC3(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)cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea?
The InChIKey is XVHPZCUAQHIWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N8O/c38-28(37(20-26-30-13-14-31-26)21-27-32-15-16-33-27)34-23-6-8-25(9-7-23)36-19-12-29(22-36)10-17-35(18-11-29)24-4-2-1-3-5-24/h13-16,23-25H,1-12,17-22H2,(H,30,31)(H,32,33)(H,34,38).
What are the key properties of 3-[4-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea?
3-[4-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea has a molecular weight of 522.74 g/mol, XLogP of 4.28, 7 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)cyclohexyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea is sourced from PubChem (CID 23649060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).