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

C38H38N4O5 — CID 4147934

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

N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 4147934) has the molecular formula C38H38N4O5 and a molecular weight of 630.75 g/mol. Its IUPAC name is N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• PubChem CID: 4147934
• Molecular Formula: C38H38N4O5
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.28
• IUPAC Name: N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
• SMILES: O=C(NCc1cccc(-c2cccc(C3OC(CN4CCOCC4)CC(c4ccc(CO)cc4)O3)c2)c1)c1cnc2ccccc2n1
• InChI: InChI=1S/C38H38N4O5/c43-25-26-11-13-28(14-12-26)36-21-32(24-42-15-17-45-18-16-42)46-38(47-36)31-8-4-7-30(20-31)29-6-3-5-27(19-29)22-40-37(44)35-23-39-33-9-1-2-10-34(33)41-35/h1-14,19-20,23,32,36,38,43H,15-18,21-22,24-25H2,(H,40,44)
• InChIKey: GKJRVCJDIPVVQT-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 106.04 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	630.75
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (CID 4147934) is N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is O=C(NCc1cccc(-c2cccc(C3OC(CN4CCOCC4)CC(c4ccc(CO)cc4)O3)c2)c1)c1cnc2ccccc2n1.

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

The InChIKey is GKJRVCJDIPVVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O5/c43-25-26-11-13-28(14-12-26)36-21-32(24-42-15-17-45-18-16-42)46-38(47-36)31-8-4-7-30(20-31)29-6-3-5-27(19-29)22-40-37(44)35-23-39-33-9-1-2-10-34(33)41-35/h1-14,19-20,23,32,36,38,43H,15-18,21-22,24-25H2,(H,40,44).

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

N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 630.75 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 4147934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).