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

C44H49N5O4 — CID 6684565

IUPACN-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
SMILESC[C@H]1[C@@H](CN2CCC[C@H]2CN2CCCC2)O[C@@H](c2ccc(-c3cccc(CNC(=O)c4cnc5ccccc5n4)c3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C44H49N5O4/c1-30-41(28-49-23-7-10-37(49)27-48-21-4-5-22-48)52-44(53-42(30)34-15-13-31(29-50)14-16-34)35-19-17-33(18-20-35)36-9-6-8-32(24-36)25-46-43(51)40-26-45-38-11-2-3-12-39(38)47-40/h2-3,6,8-9,11-20,24,26,30,37,41-42,44,50H,4-5,7,10,21-23,25,27-29H2,1H3,(H,46,51)/t30-,37-,41+,42+,44+/m0/s1
InChIKeyBRBYHNJXXVMKHG-COICXHAXSA-N
MW711.91 g/mol
LogP7.07
Rot. Bonds11

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

N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 6684565) has the molecular formula C44H49N5O4 and a molecular weight of 711.91 g/mol. Its IUPAC name is N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
PubChem CID6684565
Molecular FormulaC44H49N5O4
Molecular Weight711.91 g/mol
Exact Mass711.38
IUPAC NameN-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
SMILESC[C@H]1[C@@H](CN2CCC[C@H]2CN2CCCC2)O[C@@H](c2ccc(-c3cccc(CNC(=O)c4cnc5ccccc5n4)c3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C44H49N5O4/c1-30-41(28-49-23-7-10-37(49)27-48-21-4-5-22-48)52-44(53-42(30)34-15-13-31(29-50)14-16-34)35-19-17-33(18-20-35)36-9-6-8-32(24-36)25-46-43(51)40-26-45-38-11-2-3-12-39(38)47-40/h2-3,6,8-9,11-20,24,26,30,37,41-42,44,50H,4-5,7,10,21-23,25,27-29H2,1H3,(H,46,51)/t30-,37-,41+,42+,44+/m0/s1
InChIKeyBRBYHNJXXVMKHG-COICXHAXSA-N
XLogP7.07
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.91
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide with MolForge

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Related Compounds

N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6688056
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 6684564
N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6688033
N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6692263
N-[[3-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6686632
N-[[3-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6684381
2,2,2-trichloro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6690348
(2S)-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6684563
N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6688050
N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6682308
N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6688240
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6683185

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (CID 6684565) is N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is C[C@H]1[C@@H](CN2CCC[C@H]2CN2CCCC2)O[C@@H](c2ccc(-c3cccc(CNC(=O)c4cnc5ccccc5n4)c3)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?
The InChIKey is BRBYHNJXXVMKHG-COICXHAXSA-N. The full InChI is InChI=1S/C44H49N5O4/c1-30-41(28-49-23-7-10-37(49)27-48-21-4-5-22-48)52-44(53-42(30)34-15-13-31(29-50)14-16-34)35-19-17-33(18-20-35)36-9-6-8-32(24-36)25-46-43(51)40-26-45-38-11-2-3-12-39(38)47-40/h2-3,6,8-9,11-20,24,26,30,37,41-42,44,50H,4-5,7,10,21-23,25,27-29H2,1H3,(H,46,51)/t30-,37-,41+,42+,44+/m0/s1.
What are the key properties of N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 711.91 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6684565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).