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

C37H31Cl2N5O4 — CID 6700913

About 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

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 (PubChem CID 6700913) has the molecular formula C37H31Cl2N5O4 and a molecular weight of 680.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 6700913
• Molecular Formula: C37H31Cl2N5O4
• Molecular Weight: 680.59 g/mol
• Exact Mass: 679.18
• IUPAC Name: 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
• SMILES: O=C(NCc1cccc(-c2cccc([C@H]3O[C@@H](Cn4cnc(Cl)c4Cl)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)c1cnc2ccccc2n1
• InChI: InChI=1S/C37H31Cl2N5O4/c38-34-35(39)44(22-42-34)20-29-17-33(25-13-11-23(21-45)12-14-25)48-37(47-29)28-8-4-7-27(16-28)26-6-3-5-24(15-26)18-41-36(46)32-19-40-30-9-1-2-10-31(30)43-32/h1-16,19,22,29,33,37,45H,17-18,20-21H2,(H,41,46)/t29-,33+,37+/m1/s1
• InChIKey: INVKEXZJTPJNIM-CVXWAMIDSA-N
• XLogP: 7.47
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.59
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(NCc1cccc(-c2cccc([C@H]3O[C@@H](Cn4cnc(Cl)c4Cl)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)c1cnc2ccccc2n1.

What is the InChIKey of 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?

The InChIKey is INVKEXZJTPJNIM-CVXWAMIDSA-N. The full InChI is InChI=1S/C37H31Cl2N5O4/c38-34-35(39)44(22-42-34)20-29-17-33(25-13-11-23(21-45)12-14-25)48-37(47-29)28-8-4-7-27(16-28)26-6-3-5-24(15-26)18-41-36(46)32-19-40-30-9-1-2-10-31(30)43-32/h1-16,19,22,29,33,37,45H,17-18,20-21H2,(H,41,46)/t29-,33+,37+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 680.59 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 6700913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).