3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

C31H43N7O — CID 67501797

IUPAC3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESO=C(c1cccc(CCN2CCC3(CCN(C4CCCCC4)CC3)C2)c1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C31H43N7O/c39-30(38(22-28-32-13-14-33-28)23-29-34-15-16-35-29)26-6-4-5-25(21-26)9-17-36-18-10-31(24-36)11-19-37(20-12-31)27-7-2-1-3-8-27/h4-6,13-16,21,27H,1-3,7-12,17-20,22-24H2,(H,32,33)(H,34,35)
InChIKeyPSVJKXHGWXQRPK-UHFFFAOYSA-N
MW529.73 g/mol
LogP4.64
Rot. Bonds9

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

3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 67501797) has the molecular formula C31H43N7O and a molecular weight of 529.73 g/mol. Its IUPAC name is 3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
PubChem CID67501797
Molecular FormulaC31H43N7O
Molecular Weight529.73 g/mol
Exact Mass529.35
IUPAC Name3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESO=C(c1cccc(CCN2CCC3(CCN(C4CCCCC4)CC3)C2)c1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C31H43N7O/c39-30(38(22-28-32-13-14-33-28)23-29-34-15-16-35-29)26-6-4-5-25(21-26)9-17-36-18-10-31(24-36)11-19-37(20-12-31)27-7-2-1-3-8-27/h4-6,13-16,21,27H,1-3,7-12,17-20,22-24H2,(H,32,33)(H,34,35)
InChIKeyPSVJKXHGWXQRPK-UHFFFAOYSA-N
XLogP4.64
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.73
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (CID 67501797) is 3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is O=C(c1cccc(CCN2CCC3(CCN(C4CCCCC4)CC3)C2)c1)N(Cc1ncc[nH]1)Cc1ncc[nH]1.
What is the InChIKey of 3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is PSVJKXHGWXQRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O/c39-30(38(22-28-32-13-14-33-28)23-29-34-15-16-35-29)26-6-4-5-25(21-26)9-17-36-18-10-31(24-36)11-19-37(20-12-31)27-7-2-1-3-8-27/h4-6,13-16,21,27H,1-3,7-12,17-20,22-24H2,(H,32,33)(H,34,35).
What are the key properties of 3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 529.73 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 67501797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).