1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

C20H27N5O — CID 56752092

IUPAC1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESC=CCn1c(CN2CCC3(CC2)C(=O)NCCN3C)nc2ccccc21
InChIInChI=1S/C20H27N5O/c1-3-11-25-17-7-5-4-6-16(17)22-18(25)15-24-12-8-20(9-13-24)19(26)21-10-14-23(20)2/h3-7H,1,8-15H2,2H3,(H,21,26)
InChIKeyWBQZIKOBVYXTEE-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.62
Rot. Bonds4

About 1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 56752092) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID56752092
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESC=CCn1c(CN2CCC3(CC2)C(=O)NCCN3C)nc2ccccc21
InChIInChI=1S/C20H27N5O/c1-3-11-25-17-7-5-4-6-16(17)22-18(25)15-24-12-8-20(9-13-24)19(26)21-10-14-23(20)2/h3-7H,1,8-15H2,2H3,(H,21,26)
InChIKeyWBQZIKOBVYXTEE-UHFFFAOYSA-N
XLogP1.62
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 56752092) is 1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is C=CCn1c(CN2CCC3(CC2)C(=O)NCCN3C)nc2ccccc21.
What is the InChIKey of 1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is WBQZIKOBVYXTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-3-11-25-17-7-5-4-6-16(17)22-18(25)15-24-12-8-20(9-13-24)19(26)21-10-14-23(20)2/h3-7H,1,8-15H2,2H3,(H,21,26).
What are the key properties of 1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 353.47 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 56752092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).