(7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one

C32H40N4O5 — CID 167584675

About (7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one

(7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one (PubChem CID 167584675) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is (7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one.

Molecular Properties

• Compound Name: (7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one
• PubChem CID: 167584675
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: (7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one
• SMILES: CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1cc(C(C)=O)c3cc(Oc4ncc(C)cn4)cc(c31)CCCCCCCCO2
• InChI: InChI=1S/C32H40N4O5/c1-4-27(38)31-28-12-13-36(31)29(39)20-35-19-26(22(3)37)25-16-24(41-32-33-17-21(2)18-34-32)15-23(30(25)35)11-9-7-5-6-8-10-14-40-28/h15-19,28,31H,4-14,20H2,1-3H3/t28-,31-/m1/s1
• InChIKey: XWDASSDRUFZNJE-GRKNLSHJSA-N
• XLogP: 5.60
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one?

The IUPAC name of (7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one (CID 167584675) is (7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one.

What is the SMILES notation for (7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one?

The canonical SMILES for (7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one is CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1cc(C(C)=O)c3cc(Oc4ncc(C)cn4)cc(c31)CCCCCCCCO2.

What is the InChIKey of (7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one?

The InChIKey is XWDASSDRUFZNJE-GRKNLSHJSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-4-27(38)31-28-12-13-36(31)29(39)20-35-19-26(22(3)37)25-16-24(41-32-33-17-21(2)18-34-32)15-23(30(25)35)11-9-7-5-6-8-10-14-40-28/h15-19,28,31H,4-14,20H2,1-3H3/t28-,31-/m1/s1.

What are the key properties of (7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one?

(7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one has a molecular weight of 560.70 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one is sourced from PubChem (CID 167584675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).