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

C38H39N5O4 — CID 6708019

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

N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 6708019) has the molecular formula C38H39N5O4 and a molecular weight of 629.76 g/mol. Its IUPAC name is N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• PubChem CID: 6708019
• Molecular Formula: C38H39N5O4
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.30
• IUPAC Name: N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
• SMILES: O=C(Nc1ccc([C@H]2O[C@@H](CN3CCN(Cc4ccccc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cnc2ccccc2n1
• InChI: InChI=1S/C38H39N5O4/c44-26-28-10-12-29(13-11-28)36-22-32(25-43-20-18-42(19-21-43)24-27-6-2-1-3-7-27)46-38(47-36)30-14-16-31(17-15-30)40-37(45)35-23-39-33-8-4-5-9-34(33)41-35/h1-17,23,32,36,38,44H,18-22,24-26H2,(H,40,45)/t32-,36+,38+/m1/s1
• InChIKey: CAUZMULMCBETGH-AQMGKWKNSA-N
• XLogP: 5.74
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 6708019) is N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is O=C(Nc1ccc([C@H]2O[C@@H](CN3CCN(Cc4ccccc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cnc2ccccc2n1.

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

The InChIKey is CAUZMULMCBETGH-AQMGKWKNSA-N. The full InChI is InChI=1S/C38H39N5O4/c44-26-28-10-12-29(13-11-28)36-22-32(25-43-20-18-42(19-21-43)24-27-6-2-1-3-7-27)46-38(47-36)30-14-16-31(17-15-30)40-37(45)35-23-39-33-8-4-5-9-34(33)41-35/h1-17,23,32,36,38,44H,18-22,24-26H2,(H,40,45)/t32-,36+,38+/m1/s1.

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

N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 629.76 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6708019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).