(2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C30H31N3O5 — CID 40824288

About (2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

(2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 40824288) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is (2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

• Compound Name: (2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• PubChem CID: 40824288
• Molecular Formula: C30H31N3O5
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: (2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: COc1cc([C@@H]2CN3C(=O)CN(Cc4ccco4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C
• InChI: InChI=1S/C30H31N3O5/c1-18(2)38-24-12-11-19(14-25(24)36-4)22-16-33-26(34)17-32(15-20-8-7-13-37-20)29(35)30(33,3)28-27(22)21-9-5-6-10-23(21)31-28/h5-14,18,22,31H,15-17H2,1-4H3/t22-,30-/m0/s1
• InChIKey: XXRYIYNFBCREQI-CHJDUVSTSA-N
• XLogP: 4.79
• TPSA: 88.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The IUPAC name of (2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 40824288) is (2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

What is the SMILES notation for (2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The canonical SMILES for (2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is COc1cc([C@@H]2CN3C(=O)CN(Cc4ccco4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C.

What is the InChIKey of (2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The InChIKey is XXRYIYNFBCREQI-CHJDUVSTSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-18(2)38-24-12-11-19(14-25(24)36-4)22-16-33-26(34)17-32(15-20-8-7-13-37-20)29(35)30(33,3)28-27(22)21-9-5-6-10-23(21)31-28/h5-14,18,22,31H,15-17H2,1-4H3/t22-,30-/m0/s1.

What are the key properties of (2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

(2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 513.59 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 40824288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).