(4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one

C25H22N4O3 — CID 59326952

IUPAC(4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one
SMILESCN1CC[C@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1=O
InChIInChI=1S/C25H22N4O3/c1-29-14-12-17(15-22(29)30)19-5-4-13-26-25(19)32-18-10-8-16(9-11-18)23(31)24-27-20-6-2-3-7-21(20)28-24/h2-11,13,17H,12,14-15H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyLIYIIQVOJONOQS-KRWDZBQOSA-N
MW426.48 g/mol
LogP4.32
Rot. Bonds5

About (4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one

(4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one (PubChem CID 59326952) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one
PubChem CID59326952
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name(4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one
SMILESCN1CC[C@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1=O
InChIInChI=1S/C25H22N4O3/c1-29-14-12-17(15-22(29)30)19-5-4-13-26-25(19)32-18-10-8-16(9-11-18)23(31)24-27-20-6-2-3-7-21(20)28-24/h2-11,13,17H,12,14-15H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyLIYIIQVOJONOQS-KRWDZBQOSA-N
XLogP4.32
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one?
The IUPAC name of (4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one (CID 59326952) is (4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one.
What is the SMILES notation for (4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one?
The canonical SMILES for (4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one is CN1CC[C@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1=O.
What is the InChIKey of (4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one?
The InChIKey is LIYIIQVOJONOQS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-29-14-12-17(15-22(29)30)19-5-4-13-26-25(19)32-18-10-8-16(9-11-18)23(31)24-27-20-6-2-3-7-21(20)28-24/h2-11,13,17H,12,14-15H2,1H3,(H,27,28)/t17-/m0/s1.
What are the key properties of (4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one?
(4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one has a molecular weight of 426.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 59326952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).