N-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide

C32H29Cl2N5O4 — CID 6683967

IUPACN-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
SMILESC[C@H]1[C@@H](Cn2cnc(Cl)c2Cl)O[C@@H](c2ccc(CNC(=O)c3cnc4ccccc4n3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C32H29Cl2N5O4/c1-19-27(16-39-18-37-29(33)30(39)34)42-32(43-28(19)22-10-8-21(17-40)9-11-22)23-12-6-20(7-13-23)14-36-31(41)26-15-35-24-4-2-3-5-25(24)38-26/h2-13,15,18-19,27-28,32,40H,14,16-17H2,1H3,(H,36,41)/t19-,27+,28+,32+/m0/s1
InChIKeyZVGLVLNDGWYPEJ-AWYSFJJOSA-N
MW618.52 g/mol
LogP6.05
Rot. Bonds8

About N-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide

N-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 6683967) has the molecular formula C32H29Cl2N5O4 and a molecular weight of 618.52 g/mol. Its IUPAC name is N-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
PubChem CID6683967
Molecular FormulaC32H29Cl2N5O4
Molecular Weight618.52 g/mol
Exact Mass617.16
IUPAC NameN-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
SMILESC[C@H]1[C@@H](Cn2cnc(Cl)c2Cl)O[C@@H](c2ccc(CNC(=O)c3cnc4ccccc4n3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C32H29Cl2N5O4/c1-19-27(16-39-18-37-29(33)30(39)34)42-32(43-28(19)22-10-8-21(17-40)9-11-22)23-12-6-20(7-13-23)14-36-31(41)26-15-35-24-4-2-3-5-25(24)38-26/h2-13,15,18-19,27-28,32,40H,14,16-17H2,1H3,(H,36,41)/t19-,27+,28+,32+/m0/s1
InChIKeyZVGLVLNDGWYPEJ-AWYSFJJOSA-N
XLogP6.05
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.52
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,2,2-trichloro-N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 5071856
4-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6689714
4-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6683970
N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 4685327
N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
CID 4086894
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(quinoxaline-2-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4225727
N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6686494
2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 4134574
6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
CID 6689718
2,2,2-trichloro-N-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 5127641
N-[[2-[4-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6687460
N-[[3-[3-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6700913

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide (CID 6683967) is N-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide is C[C@H]1[C@@H](Cn2cnc(Cl)c2Cl)O[C@@H](c2ccc(CNC(=O)c3cnc4ccccc4n3)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of N-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide?
The InChIKey is ZVGLVLNDGWYPEJ-AWYSFJJOSA-N. The full InChI is InChI=1S/C32H29Cl2N5O4/c1-19-27(16-39-18-37-29(33)30(39)34)42-32(43-28(19)22-10-8-21(17-40)9-11-22)23-12-6-20(7-13-23)14-36-31(41)26-15-35-24-4-2-3-5-25(24)38-26/h2-13,15,18-19,27-28,32,40H,14,16-17H2,1H3,(H,36,41)/t19-,27+,28+,32+/m0/s1.
What are the key properties of N-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide?
N-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 618.52 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6683967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).