N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

C35H33N5O7 — CID 6679986

About N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 6679986) has the molecular formula C35H33N5O7 and a molecular weight of 635.68 g/mol. Its IUPAC name is N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 6679986
• Molecular Formula: C35H33N5O7
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.24
• IUPAC Name: N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: O=C(Nc1cccc(C2O[C@H](CN3CCN(c4ncccn4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C35H33N5O7/c41-21-22-5-7-23(8-6-22)30-19-27(20-39-13-15-40(16-14-39)35-36-11-2-12-37-35)45-34(46-30)25-3-1-4-26(17-25)38-31(42)24-9-10-28-29(18-24)33(44)47-32(28)43/h1-12,17-18,27,30,34,41H,13-16,19-21H2,(H,38,42)/t27-,30+,34?/m0/s1
• InChIKey: FXPZFCRZZVZPIT-NNDQCJLMSA-N
• XLogP: 3.90
• TPSA: 143.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 6679986) is N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

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

The canonical SMILES for N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(Nc1cccc(C2O[C@H](CN3CCN(c4ncccn4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1)c1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The InChIKey is FXPZFCRZZVZPIT-NNDQCJLMSA-N. The full InChI is InChI=1S/C35H33N5O7/c41-21-22-5-7-23(8-6-22)30-19-27(20-39-13-15-40(16-14-39)35-36-11-2-12-37-35)45-34(46-30)25-3-1-4-26(17-25)38-31(42)24-9-10-28-29(18-24)33(44)47-32(28)43/h1-12,17-18,27,30,34,41H,13-16,19-21H2,(H,38,42)/t27-,30+,34?/m0/s1.

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

N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 635.68 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 6679986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).