(3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione

C31H35N5O8 — CID 170510865

About (3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione

(3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione (PubChem CID 170510865) has the molecular formula C31H35N5O8 and a molecular weight of 605.65 g/mol. Its IUPAC name is (3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione.

Molecular Properties

• Compound Name: (3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
• PubChem CID: 170510865
• Molecular Formula: C31H35N5O8
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.25
• IUPAC Name: (3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
• SMILES: COc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)c3cc(=O)n(C)c(=O)n3C)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2
• InChI: InChI=1S/C31H35N5O8/c1-34-23(15-29(39)35(2)31(34)41)30(40)36-13-12-24-22(17-36)33-28(38)18-43-25-10-6-19(14-26(25)42-3)7-11-27(37)32-16-20-4-8-21(44-24)9-5-20/h4-6,8-10,14-15,22,24H,7,11-13,16-18H2,1-3H3,(H,32,37)(H,33,38)/t22-,24-/m1/s1
• InChIKey: PQZBANVHRMBCTN-ISKFKSNPSA-N
• XLogP: 0.51
• TPSA: 150.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?

The IUPAC name of (3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione (CID 170510865) is (3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione.

What is the SMILES notation for (3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?

The canonical SMILES for (3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione is COc1cc2ccc1OCC(=O)N[C@@H]1CN(C(=O)c3cc(=O)n(C)c(=O)n3C)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.

What is the InChIKey of (3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?

The InChIKey is PQZBANVHRMBCTN-ISKFKSNPSA-N. The full InChI is InChI=1S/C31H35N5O8/c1-34-23(15-29(39)35(2)31(34)41)30(40)36-13-12-24-22(17-36)33-28(38)18-43-25-10-6-19(14-26(25)42-3)7-11-27(37)32-16-20-4-8-21(44-24)9-5-20/h4-6,8-10,14-15,22,24H,7,11-13,16-18H2,1-3H3,(H,32,37)(H,33,38)/t22-,24-/m1/s1.

What are the key properties of (3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?

(3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione has a molecular weight of 605.65 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-6-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-14-methoxy-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione is sourced from PubChem (CID 170510865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).