N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

C28H27ClN6O4 — CID 10311837

About N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (PubChem CID 10311837) has the molecular formula C28H27ClN6O4 and a molecular weight of 547.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
• PubChem CID: 10311837
• Molecular Formula: C28H27ClN6O4
• Molecular Weight: 547.02 g/mol
• Exact Mass: 546.18
• IUPAC Name: N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
• SMILES: CN(Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2C)C[C@@H](O)c1cnccn1
• InChI: InChI=1S/C28H27ClN6O4/c1-33(15-24(36)22-12-30-7-8-31-22)13-18-9-20-26-23(10-18)34(2)25(37)16-35(26)14-21(27(20)38)28(39)32-11-17-3-5-19(29)6-4-17/h3-10,12,14,24,36H,11,13,15-16H2,1-2H3,(H,32,39)/t24-/m1/s1
• InChIKey: YHCFOSVYZUQLMX-XMMPIXPASA-N
• XLogP: 2.52
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.02
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (CID 10311837) is N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is CN(Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2C)C[C@@H](O)c1cnccn1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

The InChIKey is YHCFOSVYZUQLMX-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27ClN6O4/c1-33(15-24(36)22-12-30-7-8-31-22)13-18-9-20-26-23(10-18)34(2)25(37)16-35(26)14-21(27(20)38)28(39)32-11-17-3-5-19(29)6-4-17/h3-10,12,14,24,36H,11,13,15-16H2,1-2H3,(H,32,39)/t24-/m1/s1.

What are the key properties of N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?

N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide has a molecular weight of 547.02 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is sourced from PubChem (CID 10311837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).