(1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone

C25H30N4O — CID 97438456

IUPAC(1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCN1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3ccc4c(c3)ncn4C)CC2)C1
InChIInChI=1S/C25H30N4O/c1-27-16-21(19-6-4-3-5-7-19)15-25(17-27)10-12-29(13-11-25)24(30)20-8-9-23-22(14-20)26-18-28(23)2/h3-9,14,18,21H,10-13,15-17H2,1-2H3/t21-/m1/s1
InChIKeyAGNAMSJDBMRRCI-OAQYLSRUSA-N
MW402.54 g/mol
LogP3.91
Rot. Bonds2

About (1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone

(1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone (PubChem CID 97438456) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone
PubChem CID97438456
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name(1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCN1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3ccc4c(c3)ncn4C)CC2)C1
InChIInChI=1S/C25H30N4O/c1-27-16-21(19-6-4-3-5-7-19)15-25(17-27)10-12-29(13-11-25)24(30)20-8-9-23-22(14-20)26-18-28(23)2/h3-9,14,18,21H,10-13,15-17H2,1-2H3/t21-/m1/s1
InChIKeyAGNAMSJDBMRRCI-OAQYLSRUSA-N
XLogP3.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-cyclopropylpyrrol-2-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97192769
(1-methylbenzimidazol-5-yl)-(3-methyl-3-phenylazetidin-1-yl)methanone
CID 136554374
1-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-2-methylsulfanylethanone
CID 72868702
[(4R)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-morpholin-4-ylmethanone
CID 97453778
(1-ethyl-5-methylpyrazol-4-yl)-[(4R)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97199126
(3-ethyl-3-phenylazetidin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 136547220
(4-benzylpiperazin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 95967887
3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 154846849
[(4R)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(6-methyl-3-pyridinyl)methanone
CID 97120580
1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805585
(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(4-hydroxyphenyl)methanone
CID 72920228
[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone
CID 97446177

Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone (CID 97438456) is (1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone is CN1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3ccc4c(c3)ncn4C)CC2)C1.
What is the InChIKey of (1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is AGNAMSJDBMRRCI-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N4O/c1-27-16-21(19-6-4-3-5-7-19)15-25(17-27)10-12-29(13-11-25)24(30)20-8-9-23-22(14-20)26-18-28(23)2/h3-9,14,18,21H,10-13,15-17H2,1-2H3/t21-/m1/s1.
What are the key properties of (1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone?
(1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 402.54 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 97438456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).