4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine

C30H49N7 — CID 23649196

IUPAC4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine
SMILESc1c[nH]c(CN(Cc2ncc[nH]2)C2CCC(CN3CCC4(CC3)CCN(C3CCCCC3)CC4)CC2)n1
InChIInChI=1S/C30H49N7/c1-2-4-26(5-3-1)36-20-12-30(13-21-36)10-18-35(19-11-30)22-25-6-8-27(9-7-25)37(23-28-31-14-15-32-28)24-29-33-16-17-34-29/h14-17,25-27H,1-13,18-24H2,(H,31,32)(H,33,34)
InChIKeyXMTLVDYIBWMYOA-UHFFFAOYSA-N
MW507.77 g/mol
LogP5.20
Rot. Bonds8

About 4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine

4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine (PubChem CID 23649196) has the molecular formula C30H49N7 and a molecular weight of 507.77 g/mol. Its IUPAC name is 4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine
PubChem CID23649196
Molecular FormulaC30H49N7
Molecular Weight507.77 g/mol
Exact Mass507.40
IUPAC Name4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine
SMILESc1c[nH]c(CN(Cc2ncc[nH]2)C2CCC(CN3CCC4(CC3)CCN(C3CCCCC3)CC4)CC2)n1
InChIInChI=1S/C30H49N7/c1-2-4-26(5-3-1)36-20-12-30(13-21-36)10-18-35(19-11-30)22-25-6-8-27(9-7-25)37(23-28-31-14-15-32-28)24-29-33-16-17-34-29/h14-17,25-27H,1-13,18-24H2,(H,31,32)(H,33,34)
InChIKeyXMTLVDYIBWMYOA-UHFFFAOYSA-N
XLogP5.20
TPSA67.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.77
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine?
The IUPAC name of 4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine (CID 23649196) is 4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine.
What is the SMILES notation for 4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine?
The canonical SMILES for 4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine is c1c[nH]c(CN(Cc2ncc[nH]2)C2CCC(CN3CCC4(CC3)CCN(C3CCCCC3)CC4)CC2)n1.
What is the InChIKey of 4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine?
The InChIKey is XMTLVDYIBWMYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N7/c1-2-4-26(5-3-1)36-20-12-30(13-21-36)10-18-35(19-11-30)22-25-6-8-27(9-7-25)37(23-28-31-14-15-32-28)24-29-33-16-17-34-29/h14-17,25-27H,1-13,18-24H2,(H,31,32)(H,33,34).
What are the key properties of 4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine?
4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine has a molecular weight of 507.77 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclohexyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 23649196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).