(3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione

C31H35N5O9 — CID 169414471

About (3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione

(3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione (PubChem CID 169414471) has the molecular formula C31H35N5O9 and a molecular weight of 621.65 g/mol. Its IUPAC name is (3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione.

Molecular Properties

• Compound Name: (3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione
• PubChem CID: 169414471
• Molecular Formula: C31H35N5O9
• Molecular Weight: 621.65 g/mol
• Exact Mass: 621.24
• IUPAC Name: (3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione
• SMILES: COc1cc2ccc1CNC(=O)CCc1ccc(c(OC)c1)OCC(=O)N[C@@H]1CN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)C[C@H]1O2
• InChI: InChI=1S/C31H35N5O9/c1-18-13-36(31(41)34-30(18)40)16-29(39)35-14-22-26(15-35)45-21-7-6-20(24(11-21)42-2)12-32-27(37)9-5-19-4-8-23(25(10-19)43-3)44-17-28(38)33-22/h4,6-8,10-11,13,22,26H,5,9,12,14-17H2,1-3H3,(H,32,37)(H,33,38)(H,34,40,41)/t22-,26-/m1/s1
• InChIKey: VXSVJTJANATHOR-ATIYNZHBSA-N
• XLogP: 0.28
• TPSA: 170.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The IUPAC name of (3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione (CID 169414471) is (3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione.

What is the SMILES notation for (3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The canonical SMILES for (3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione is COc1cc2ccc1CNC(=O)CCc1ccc(c(OC)c1)OCC(=O)N[C@@H]1CN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)C[C@H]1O2.

What is the InChIKey of (3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The InChIKey is VXSVJTJANATHOR-ATIYNZHBSA-N. The full InChI is InChI=1S/C31H35N5O9/c1-18-13-36(31(41)34-30(18)40)16-29(39)35-14-22-26(15-35)45-21-7-6-20(24(11-21)42-2)12-32-27(37)9-5-19-4-8-23(25(10-19)43-3)44-17-28(38)33-22/h4,6-8,10-11,13,22,26H,5,9,12,14-17H2,1-3H3,(H,32,37)(H,33,38)(H,34,40,41)/t22-,26-/m1/s1.

What are the key properties of (3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

(3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione has a molecular weight of 621.65 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7R)-13,22-dimethoxy-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione is sourced from PubChem (CID 169414471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).