(3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

C35H40N4O7 — CID 170507831

About (3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

(3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (PubChem CID 170507831) has the molecular formula C35H40N4O7 and a molecular weight of 628.73 g/mol. Its IUPAC name is (3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.

Molecular Properties

• Compound Name: (3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
• PubChem CID: 170507831
• Molecular Formula: C35H40N4O7
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.29
• IUPAC Name: (3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
• SMILES: COc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)c3cnc4c(c3)CCCC4)CC[C@@H]1O2
• InChI: InChI=1S/C35H40N4O7/c1-43-30-11-7-22-8-12-33(40)37-18-24-9-10-26(17-31(24)44-2)46-29-13-14-39(20-28(29)38-34(41)21-45-32(30)15-22)35(42)25-16-23-5-3-4-6-27(23)36-19-25/h7,9-11,15-17,19,28-29H,3-6,8,12-14,18,20-21H2,1-2H3,(H,37,40)(H,38,41)/t28-,29+/m1/s1
• InChIKey: MYSPYGNYPDCIPH-WDYNHAJCSA-N
• XLogP: 3.40
• TPSA: 128.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

The IUPAC name of (3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (CID 170507831) is (3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.

What is the SMILES notation for (3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

The canonical SMILES for (3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is COc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)c3cnc4c(c3)CCCC4)CC[C@@H]1O2.

What is the InChIKey of (3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

The InChIKey is MYSPYGNYPDCIPH-WDYNHAJCSA-N. The full InChI is InChI=1S/C35H40N4O7/c1-43-30-11-7-22-8-12-33(40)37-18-24-9-10-26(17-31(24)44-2)46-29-13-14-39(20-28(29)38-34(41)21-45-32(30)15-22)35(42)25-16-23-5-3-4-6-27(23)36-19-25/h7,9-11,15-17,19,28-29H,3-6,8,12-14,18,20-21H2,1-2H3,(H,37,40)(H,38,41)/t28-,29+/m1/s1.

What are the key properties of (3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

(3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione has a molecular weight of 628.73 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R)-14,24-dimethoxy-6-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is sourced from PubChem (CID 170507831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).