4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one

C22H35IN4O — CID 177194679

IUPAC4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCC1(C)CCN(CC2=CC=C(N3CC(=O)NC4(CCN(I)CC4)C3)CC2)CC1
InChIInChI=1S/C22H35IN4O/c1-21(2)7-11-25(12-8-21)15-18-3-5-19(6-4-18)26-16-20(28)24-22(17-26)9-13-27(23)14-10-22/h3,5H,4,6-17H2,1-2H3,(H,24,28)
InChIKeyLUJMHFQYKFAWRZ-UHFFFAOYSA-N
MW498.45 g/mol
LogP3.33
Rot. Bonds3

About 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one

4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 177194679) has the molecular formula C22H35IN4O and a molecular weight of 498.45 g/mol. Its IUPAC name is 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one
PubChem CID177194679
Molecular FormulaC22H35IN4O
Molecular Weight498.45 g/mol
Exact Mass498.19
IUPAC Name4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESCC1(C)CCN(CC2=CC=C(N3CC(=O)NC4(CCN(I)CC4)C3)CC2)CC1
InChIInChI=1S/C22H35IN4O/c1-21(2)7-11-25(12-8-21)15-18-3-5-19(6-4-18)26-16-20(28)24-22(17-26)9-13-27(23)14-10-22/h3,5H,4,6-17H2,1-2H3,(H,24,28)
InChIKeyLUJMHFQYKFAWRZ-UHFFFAOYSA-N
XLogP3.33
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one (CID 177194679) is 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one is CC1(C)CCN(CC2=CC=C(N3CC(=O)NC4(CCN(I)CC4)C3)CC2)CC1.
What is the InChIKey of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is LUJMHFQYKFAWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35IN4O/c1-21(2)7-11-25(12-8-21)15-18-3-5-19(6-4-18)26-16-20(28)24-22(17-26)9-13-27(23)14-10-22/h3,5H,4,6-17H2,1-2H3,(H,24,28).
What are the key properties of 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one?
4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 498.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-9-iodo-1,4,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 177194679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).