4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C27H27ClN6O3 — CID 135681699

IUPAC4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCCCOc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1Cl
InChIInChI=1S/C27H27ClN6O3/c1-3-10-37-23-5-4-17(12-19(23)28)22(35)14-31-20-6-7-30-27(36)24(20)26-32-21-13-18(34-9-8-29-15-34)11-16(2)25(21)33-26/h4-9,11-13,15,22,35H,3,10,14H2,1-2H3,(H,32,33)(H2,30,31,36)
InChIKeyQCLLJBIDXQRZLO-UHFFFAOYSA-N
MW519.01 g/mol
LogP5.00
Rot. Bonds9

About 4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135681699) has the molecular formula C27H27ClN6O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is 4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID135681699
Molecular FormulaC27H27ClN6O3
Molecular Weight519.01 g/mol
Exact Mass518.18
IUPAC Name4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCCCOc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1Cl
InChIInChI=1S/C27H27ClN6O3/c1-3-10-37-23-5-4-17(12-19(23)28)22(35)14-31-20-6-7-30-27(36)24(20)26-32-21-13-18(34-9-8-29-15-34)11-16(2)25(21)33-26/h4-9,11-13,15,22,35H,3,10,14H2,1-2H3,(H,32,33)(H2,30,31,36)
InChIKeyQCLLJBIDXQRZLO-UHFFFAOYSA-N
XLogP5.00
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.01
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135681699) is 4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is CCCOc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1Cl.
What is the InChIKey of 4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is QCLLJBIDXQRZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3/c1-3-10-37-23-5-4-17(12-19(23)28)22(35)14-31-20-6-7-30-27(36)24(20)26-32-21-13-18(34-9-8-29-15-34)11-16(2)25(21)33-26/h4-9,11-13,15,22,35H,3,10,14H2,1-2H3,(H,32,33)(H2,30,31,36).
What are the key properties of 4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 519.01 g/mol, XLogP of 5.00, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chloro-4-propoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135681699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).