[4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone

C33H49N7O — CID 23649225

IUPAC[4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone
SMILESCCC(CC)N1CCC2(CCN(C(=O)c3ccc(CN(Cc4ncc[nH]4)Cc4nccn4CC(C)C)cc3)C2)CC1
InChIInChI=1S/C33H49N7O/c1-5-29(6-2)38-17-11-33(12-18-38)13-19-40(25-33)32(41)28-9-7-27(8-10-28)22-37(23-30-34-14-15-35-30)24-31-36-16-20-39(31)21-26(3)4/h7-10,14-16,20,26,29H,5-6,11-13,17-19,21-25H2,1-4H3,(H,34,35)
InChIKeyKSLPLTXEHYFRFC-UHFFFAOYSA-N
MW559.80 g/mol
LogP5.58
Rot. Bonds12

About [4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone

[4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone (PubChem CID 23649225) has the molecular formula C33H49N7O and a molecular weight of 559.80 g/mol. Its IUPAC name is [4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone.

Molecular Properties

Compound Name[4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone
PubChem CID23649225
Molecular FormulaC33H49N7O
Molecular Weight559.80 g/mol
Exact Mass559.40
IUPAC Name[4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone
SMILESCCC(CC)N1CCC2(CCN(C(=O)c3ccc(CN(Cc4ncc[nH]4)Cc4nccn4CC(C)C)cc3)C2)CC1
InChIInChI=1S/C33H49N7O/c1-5-29(6-2)38-17-11-33(12-18-38)13-19-40(25-33)32(41)28-9-7-27(8-10-28)22-37(23-30-34-14-15-35-30)24-31-36-16-20-39(31)21-26(3)4/h7-10,14-16,20,26,29H,5-6,11-13,17-19,21-25H2,1-4H3,(H,34,35)
InChIKeyKSLPLTXEHYFRFC-UHFFFAOYSA-N
XLogP5.58
TPSA73.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The IUPAC name of [4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone (CID 23649225) is [4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone.
What is the SMILES notation for [4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The canonical SMILES for [4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone is CCC(CC)N1CCC2(CCN(C(=O)c3ccc(CN(Cc4ncc[nH]4)Cc4nccn4CC(C)C)cc3)C2)CC1.
What is the InChIKey of [4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The InChIKey is KSLPLTXEHYFRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O/c1-5-29(6-2)38-17-11-33(12-18-38)13-19-40(25-33)32(41)28-9-7-27(8-10-28)22-37(23-30-34-14-15-35-30)24-31-36-16-20-39(31)21-26(3)4/h7-10,14-16,20,26,29H,5-6,11-13,17-19,21-25H2,1-4H3,(H,34,35).
What are the key properties of [4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
[4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone has a molecular weight of 559.80 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone is sourced from PubChem (CID 23649225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).