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

C30H29N7O4S — CID 6705422

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

N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 6705422) has the molecular formula C30H29N7O4S and a molecular weight of 583.67 g/mol. Its IUPAC name is N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 6705422
• Molecular Formula: C30H29N7O4S
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.20
• IUPAC Name: N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: C[C@@H]1[C@H](CSc2nnnn2C)O[C@H](c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C30H29N7O4S/c1-18-26(17-42-30-34-35-36-37(30)2)40-29(41-27(18)20-9-7-19(16-38)8-10-20)21-11-13-22(14-12-21)32-28(39)25-15-31-23-5-3-4-6-24(23)33-25/h3-15,18,26-27,29,38H,16-17H2,1-2H3,(H,32,39)/t18-,26+,27+,29+/m1/s1
• InChIKey: VLQNSPXTIPBAHL-XHAZDJPGSA-N
• XLogP: 4.48
• TPSA: 137.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The IUPAC name of N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 6705422) is N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is C[C@@H]1[C@H](CSc2nnnn2C)O[C@H](c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)O[C@@H]1c1ccc(CO)cc1.

What is the InChIKey of N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

The InChIKey is VLQNSPXTIPBAHL-XHAZDJPGSA-N. The full InChI is InChI=1S/C30H29N7O4S/c1-18-26(17-42-30-34-35-36-37(30)2)40-29(41-27(18)20-9-7-19(16-38)8-10-20)21-11-13-22(14-12-21)32-28(39)25-15-31-23-5-3-4-6-24(23)33-25/h3-15,18,26-27,29,38H,16-17H2,1-2H3,(H,32,39)/t18-,26+,27+,29+/m1/s1.

What are the key properties of N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?

N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 583.67 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6705422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).