4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

C30H35N7O4 — CID 59030325

IUPAC4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(C(=O)N4CC(CN(C)C)OC[C@@H]4C)cc2)n3C)ccn1
InChIInChI=1S/C30H35N7O4/c1-19-18-40-24(16-35(3)4)17-37(19)29(39)20-6-8-21(9-7-20)33-30-34-25-14-22(10-11-27(25)36(30)5)41-23-12-13-32-26(15-23)28(38)31-2/h6-15,19,24H,16-18H2,1-5H3,(H,31,38)(H,33,34)/t19-,24?/m0/s1
InChIKeyYBVPAOQGWPBMOD-XGLRFROISA-N
MW557.66 g/mol
LogP3.65
Rot. Bonds8

About 4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 59030325) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is 4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID59030325
Molecular FormulaC30H35N7O4
Molecular Weight557.66 g/mol
Exact Mass557.28
IUPAC Name4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(C(=O)N4CC(CN(C)C)OC[C@@H]4C)cc2)n3C)ccn1
InChIInChI=1S/C30H35N7O4/c1-19-18-40-24(16-35(3)4)17-37(19)29(39)20-6-8-21(9-7-20)33-30-34-25-14-22(10-11-27(25)36(30)5)41-23-12-13-32-26(15-23)28(38)31-2/h6-15,19,24H,16-18H2,1-5H3,(H,31,38)(H,33,34)/t19-,24?/m0/s1
InChIKeyYBVPAOQGWPBMOD-XGLRFROISA-N
XLogP3.65
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (CID 59030325) is 4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(C(=O)N4CC(CN(C)C)OC[C@@H]4C)cc2)n3C)ccn1.
What is the InChIKey of 4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is YBVPAOQGWPBMOD-XGLRFROISA-N. The full InChI is InChI=1S/C30H35N7O4/c1-19-18-40-24(16-35(3)4)17-37(19)29(39)20-6-8-21(9-7-20)33-30-34-25-14-22(10-11-27(25)36(30)5)41-23-12-13-32-26(15-23)28(38)31-2/h6-15,19,24H,16-18H2,1-5H3,(H,31,38)(H,33,34)/t19-,24?/m0/s1.
What are the key properties of 4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(5S)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 59030325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).