5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C25H34ClN5O2 — CID 135386269

IUPAC5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESC[C@@H]1C[C@H](C)CN(c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C1
InChIInChI=1S/C25H34ClN5O2/c1-16-10-17(2)15-30(14-16)23-12-20(19(26)13-27-23)28-18-6-7-21-22(11-18)31(24(32)29(21)5)9-8-25(3,4)33/h6-7,11-13,16-17,33H,8-10,14-15H2,1-5H3,(H,27,28)/t16-,17+
InChIKeyZSNPZVSHDMCRMS-CALCHBBNSA-N
MW472.03 g/mol
LogP4.78
Rot. Bonds6

About 5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386269) has the molecular formula C25H34ClN5O2 and a molecular weight of 472.03 g/mol. Its IUPAC name is 5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386269
Molecular FormulaC25H34ClN5O2
Molecular Weight472.03 g/mol
Exact Mass471.24
IUPAC Name5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESC[C@@H]1C[C@H](C)CN(c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C1
InChIInChI=1S/C25H34ClN5O2/c1-16-10-17(2)15-30(14-16)23-12-20(19(26)13-27-23)28-18-6-7-21-22(11-18)31(24(32)29(21)5)9-8-25(3,4)33/h6-7,11-13,16-17,33H,8-10,14-15H2,1-5H3,(H,27,28)/t16-,17+
InChIKeyZSNPZVSHDMCRMS-CALCHBBNSA-N
XLogP4.78
TPSA75.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.03
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386269) is 5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is C[C@@H]1C[C@H](C)CN(c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C1.
What is the InChIKey of 5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is ZSNPZVSHDMCRMS-CALCHBBNSA-N. The full InChI is InChI=1S/C25H34ClN5O2/c1-16-10-17(2)15-30(14-16)23-12-20(19(26)13-27-23)28-18-6-7-21-22(11-18)31(24(32)29(21)5)9-8-25(3,4)33/h6-7,11-13,16-17,33H,8-10,14-15H2,1-5H3,(H,27,28)/t16-,17+.
What are the key properties of 5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 472.03 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).