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

C30H48N8O — CID 23649256

IUPAC3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
SMILESO=C(CCN1CCC(N(Cc2ncc[nH]2)Cc2ncc[nH]2)CC1)N1CCC2(CCN(C3CCCCC3)CC2)C1
InChIInChI=1S/C30H48N8O/c39-29(37-21-11-30(24-37)9-19-36(20-10-30)25-4-2-1-3-5-25)8-18-35-16-6-26(7-17-35)38(22-27-31-12-13-32-27)23-28-33-14-15-34-28/h12-15,25-26H,1-11,16-24H2,(H,31,32)(H,33,34)
InChIKeyIUYUCVGVGKDWPS-UHFFFAOYSA-N
MW536.77 g/mol
LogP3.64
Rot. Bonds9

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

3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one (PubChem CID 23649256) has the molecular formula C30H48N8O and a molecular weight of 536.77 g/mol. Its IUPAC name is 3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
PubChem CID23649256
Molecular FormulaC30H48N8O
Molecular Weight536.77 g/mol
Exact Mass536.40
IUPAC Name3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
SMILESO=C(CCN1CCC(N(Cc2ncc[nH]2)Cc2ncc[nH]2)CC1)N1CCC2(CCN(C3CCCCC3)CC2)C1
InChIInChI=1S/C30H48N8O/c39-29(37-21-11-30(24-37)9-19-36(20-10-30)25-4-2-1-3-5-25)8-18-35-16-6-26(7-17-35)38(22-27-31-12-13-32-27)23-28-33-14-15-34-28/h12-15,25-26H,1-11,16-24H2,(H,31,32)(H,33,34)
InChIKeyIUYUCVGVGKDWPS-UHFFFAOYSA-N
XLogP3.64
TPSA87.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.77
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one?
The IUPAC name of 3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one (CID 23649256) is 3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one.
What is the SMILES notation for 3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one?
The canonical SMILES for 3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one is O=C(CCN1CCC(N(Cc2ncc[nH]2)Cc2ncc[nH]2)CC1)N1CCC2(CCN(C3CCCCC3)CC2)C1.
What is the InChIKey of 3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one?
The InChIKey is IUYUCVGVGKDWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N8O/c39-29(37-21-11-30(24-37)9-19-36(20-10-30)25-4-2-1-3-5-25)8-18-35-16-6-26(7-17-35)38(22-27-31-12-13-32-27)23-28-33-14-15-34-28/h12-15,25-26H,1-11,16-24H2,(H,31,32)(H,33,34).
What are the key properties of 3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one?
3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one has a molecular weight of 536.77 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one is sourced from PubChem (CID 23649256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).