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

C35H35N7O4 — CID 6696321

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

N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 6696321) has the molecular formula C35H35N7O4 and a molecular weight of 617.71 g/mol. Its IUPAC name is N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 6696321
• Molecular Formula: C35H35N7O4
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.28
• IUPAC Name: N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: O=C(Nc1cccc([C@@H]2O[C@H](CN3CCN(c4ncccn4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1)c1cnc2ccccc2n1
• InChI: InChI=1S/C35H35N7O4/c43-23-24-9-11-25(12-10-24)32-20-28(22-41-15-17-42(18-16-41)35-36-13-4-14-37-35)45-34(46-32)26-5-3-6-27(19-26)39-33(44)31-21-38-29-7-1-2-8-30(29)40-31/h1-14,19,21,28,32,34,43H,15-18,20,22-23H2,(H,39,44)/t28-,32+,34+/m0/s1
• InChIKey: LQUPEHCMHBXCDY-NWLDEYSWSA-N
• XLogP: 4.53
• TPSA: 125.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 6696321) is N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is O=C(Nc1cccc([C@@H]2O[C@H](CN3CCN(c4ncccn4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1)c1cnc2ccccc2n1.

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

The InChIKey is LQUPEHCMHBXCDY-NWLDEYSWSA-N. The full InChI is InChI=1S/C35H35N7O4/c43-23-24-9-11-25(12-10-24)32-20-28(22-41-15-17-42(18-16-41)35-36-13-4-14-37-35)45-34(46-32)26-5-3-6-27(19-26)39-33(44)31-21-38-29-7-1-2-8-30(29)40-31/h1-14,19,21,28,32,34,43H,15-18,20,22-23H2,(H,39,44)/t28-,32+,34+/m0/s1.

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

N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 617.71 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6696321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).