4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C28H32IN5O4 — CID 136595923

IUPAC4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCOCC1CN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(CI)c5)cc[nH]c4=O)[nH]c3c2)CCO1
InChIInChI=1S/C28H32IN5O4/c1-17-10-20(34-8-9-38-21(15-34)16-37-2)12-23-26(17)33-27(32-23)25-22(6-7-30-28(25)36)31-14-24(35)19-5-3-4-18(11-19)13-29/h3-7,10-12,21,24,35H,8-9,13-16H2,1-2H3,(H,32,33)(H2,30,31,36)/t21?,24-/m1/s1
InChIKeyDENXZZHSCJWTLA-MQNHUJCZSA-N
MW629.50 g/mol
LogP4.16
Rot. Bonds9

About 4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 136595923) has the molecular formula C28H32IN5O4 and a molecular weight of 629.50 g/mol. Its IUPAC name is 4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
PubChem CID136595923
Molecular FormulaC28H32IN5O4
Molecular Weight629.50 g/mol
Exact Mass629.15
IUPAC Name4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCOCC1CN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(CI)c5)cc[nH]c4=O)[nH]c3c2)CCO1
InChIInChI=1S/C28H32IN5O4/c1-17-10-20(34-8-9-38-21(15-34)16-37-2)12-23-26(17)33-27(32-23)25-22(6-7-30-28(25)36)31-14-24(35)19-5-3-4-18(11-19)13-29/h3-7,10-12,21,24,35H,8-9,13-16H2,1-2H3,(H,32,33)(H2,30,31,36)/t21?,24-/m1/s1
InChIKeyDENXZZHSCJWTLA-MQNHUJCZSA-N
XLogP4.16
TPSA115.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.50
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 136595923) is 4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is COCC1CN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(CI)c5)cc[nH]c4=O)[nH]c3c2)CCO1.
What is the InChIKey of 4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The InChIKey is DENXZZHSCJWTLA-MQNHUJCZSA-N. The full InChI is InChI=1S/C28H32IN5O4/c1-17-10-20(34-8-9-38-21(15-34)16-37-2)12-23-26(17)33-27(32-23)25-22(6-7-30-28(25)36)31-14-24(35)19-5-3-4-18(11-19)13-29/h3-7,10-12,21,24,35H,8-9,13-16H2,1-2H3,(H,32,33)(H2,30,31,36)/t21?,24-/m1/s1.
What are the key properties of 4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 629.50 g/mol, XLogP of 4.16, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-3-[6-[2-(methoxymethyl)morpholin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 136595923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).