(3S,8R)-14,24-dimethoxy-6-[2-(1-methylindol-3-yl)acetyl]-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

C36H40N4O7 — CID 170508101

About (3S,8R)-14,24-dimethoxy-6-[2-(1-methylindol-3-yl)acetyl]-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-[2-(1-methylindol-3-yl)acetyl]-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 170508101) has the molecular formula C36H40N4O7 and a molecular weight of 640.74 g/mol. Its IUPAC name is (3S,8R)-14,24-dimethoxy-6-[2-(1-methylindol-3-yl)acetyl]-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-[2-(1-methylindol-3-yl)acetyl]-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: 170508101
• Molecular Formula: C36H40N4O7
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.29
• IUPAC Name: (3S,8R)-14,24-dimethoxy-6-[2-(1-methylindol-3-yl)acetyl]-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)Cc3cn(C)c4ccccc34)CC[C@@H]1O2
• InChI: InChI=1S/C36H40N4O7/c1-39-20-25(27-6-4-5-7-29(27)39)17-36(43)40-15-14-30-28(21-40)38-35(42)22-46-33-16-23(8-12-31(33)44-2)9-13-34(41)37-19-24-10-11-26(47-30)18-32(24)45-3/h4-8,10-12,16,18,20,28,30H,9,13-15,17,19,21-22H2,1-3H3,(H,37,41)(H,38,42)/t28-,30+/m1/s1
• InChIKey: HDXKFEHJSHTJAG-DGPALRBDSA-N
• XLogP: 3.54
• TPSA: 120.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	3.54
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-[2-(1-methylindol-3-yl)acetyl]-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-[2-(1-methylindol-3-yl)acetyl]-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 170508101) is (3S,8R)-14,24-dimethoxy-6-[2-(1-methylindol-3-yl)acetyl]-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-[2-(1-methylindol-3-yl)acetyl]-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-[2-(1-methylindol-3-yl)acetyl]-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)Cc3cn(C)c4ccccc34)CC[C@@H]1O2.

What is the InChIKey of (3S,8R)-14,24-dimethoxy-6-[2-(1-methylindol-3-yl)acetyl]-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 HDXKFEHJSHTJAG-DGPALRBDSA-N. The full InChI is InChI=1S/C36H40N4O7/c1-39-20-25(27-6-4-5-7-29(27)39)17-36(43)40-15-14-30-28(21-40)38-35(42)22-46-33-16-23(8-12-31(33)44-2)9-13-34(41)37-19-24-10-11-26(47-30)18-32(24)45-3/h4-8,10-12,16,18,20,28,30H,9,13-15,17,19,21-22H2,1-3H3,(H,37,41)(H,38,42)/t28-,30+/m1/s1.

What are the key properties of (3S,8R)-14,24-dimethoxy-6-[2-(1-methylindol-3-yl)acetyl]-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-[2-(1-methylindol-3-yl)acetyl]-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 640.74 g/mol, XLogP of 3.54, 4 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-[2-(1-methylindol-3-yl)acetyl]-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 170508101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).