N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide

C26H31ClN6O3 — CID 118031303

IUPACN-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide
SMILESCCCC(=O)NCc1c(OC)nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c1Cl
InChIInChI=1S/C26H31ClN6O3/c1-7-8-23(34)30-12-19-24(27)18-11-17(9-10-20(18)31-25(19)36-6)26(35,21-13-28-15(2)32(21)4)22-14-29-16(3)33(22)5/h9-11,13-14,35H,7-8,12H2,1-6H3,(H,30,34)
InChIKeyVJLXCMPNVJYJCM-UHFFFAOYSA-N
MW511.03 g/mol
LogP3.68
Rot. Bonds8

About N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide

N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide (PubChem CID 118031303) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide
PubChem CID118031303
Molecular FormulaC26H31ClN6O3
Molecular Weight511.03 g/mol
Exact Mass510.21
IUPAC NameN-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide
SMILESCCCC(=O)NCc1c(OC)nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c1Cl
InChIInChI=1S/C26H31ClN6O3/c1-7-8-23(34)30-12-19-24(27)18-11-17(9-10-20(18)31-25(19)36-6)26(35,21-13-28-15(2)32(21)4)22-14-29-16(3)33(22)5/h9-11,13-14,35H,7-8,12H2,1-6H3,(H,30,34)
InChIKeyVJLXCMPNVJYJCM-UHFFFAOYSA-N
XLogP3.68
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide?
The IUPAC name of N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide (CID 118031303) is N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide.
What is the SMILES notation for N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide?
The canonical SMILES for N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide is CCCC(=O)NCc1c(OC)nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c1Cl.
What is the InChIKey of N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide?
The InChIKey is VJLXCMPNVJYJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c1-7-8-23(34)30-12-19-24(27)18-11-17(9-10-20(18)31-25(19)36-6)26(35,21-13-28-15(2)32(21)4)22-14-29-16(3)33(22)5/h9-11,13-14,35H,7-8,12H2,1-6H3,(H,30,34).
What are the key properties of N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide?
N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide has a molecular weight of 511.03 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide is sourced from PubChem (CID 118031303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).