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

C29H47N7 — CID 23649173

IUPAC4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine
SMILESc1c[nH]c(CN(Cc2ncc[nH]2)C2CCC(CN3CCC4(CCN(C5CCCCC5)CC4)C3)CC2)n1
InChIInChI=1S/C29H47N7/c1-2-4-25(5-3-1)35-18-11-29(12-19-35)10-17-34(23-29)20-24-6-8-26(9-7-24)36(21-27-30-13-14-31-27)22-28-32-15-16-33-28/h13-16,24-26H,1-12,17-23H2,(H,30,31)(H,32,33)
InChIKeyMCDQRVKLSCCKOC-UHFFFAOYSA-N
MW493.74 g/mol
LogP4.81
Rot. Bonds8

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

4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine (PubChem CID 23649173) has the molecular formula C29H47N7 and a molecular weight of 493.74 g/mol. Its IUPAC name is 4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine
PubChem CID23649173
Molecular FormulaC29H47N7
Molecular Weight493.74 g/mol
Exact Mass493.39
IUPAC Name4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine
SMILESc1c[nH]c(CN(Cc2ncc[nH]2)C2CCC(CN3CCC4(CCN(C5CCCCC5)CC4)C3)CC2)n1
InChIInChI=1S/C29H47N7/c1-2-4-25(5-3-1)35-18-11-29(12-19-35)10-17-34(23-29)20-24-6-8-26(9-7-24)36(21-27-30-13-14-31-27)22-28-32-15-16-33-28/h13-16,24-26H,1-12,17-23H2,(H,30,31)(H,32,33)
InChIKeyMCDQRVKLSCCKOC-UHFFFAOYSA-N
XLogP4.81
TPSA67.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.74
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine?
The IUPAC name of 4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine (CID 23649173) is 4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine.
What is the SMILES notation for 4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine?
The canonical SMILES for 4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine is c1c[nH]c(CN(Cc2ncc[nH]2)C2CCC(CN3CCC4(CCN(C5CCCCC5)CC4)C3)CC2)n1.
What is the InChIKey of 4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine?
The InChIKey is MCDQRVKLSCCKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N7/c1-2-4-25(5-3-1)35-18-11-29(12-19-35)10-17-34(23-29)20-24-6-8-26(9-7-24)36(21-27-30-13-14-31-27)22-28-32-15-16-33-28/h13-16,24-26H,1-12,17-23H2,(H,30,31)(H,32,33).
What are the key properties of 4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine?
4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine has a molecular weight of 493.74 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 23649173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).