(4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one

C33H44N8O3 — CID 166818837

About (4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one

(4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one (PubChem CID 166818837) has the molecular formula C33H44N8O3 and a molecular weight of 600.77 g/mol. Its IUPAC name is (4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one.

Molecular Properties

• Compound Name: (4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one
• PubChem CID: 166818837
• Molecular Formula: C33H44N8O3
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.35
• IUPAC Name: (4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one
• SMILES: C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(OC[C@@H]4CCCN4C)nc4c(c3N2C[C@H]1C)CCN(c1ccnc2c1N(C)CCC2)C4
• InChI: InChI=1S/C33H44N8O3/c1-6-28(42)40-19-27-33(43)38(5)31-29(41(27)17-21(40)2)23-12-16-39(26-11-13-34-24-10-8-15-37(4)30(24)26)18-25(23)35-32(31)44-20-22-9-7-14-36(22)3/h6,11,13,21-22,27H,1,7-10,12,14-20H2,2-5H3/t21-,22+,27-/m1/s1
• InChIKey: QRFYAVGAVFKEJM-UMTXDNHDSA-N
• XLogP: 2.46
• TPSA: 88.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one?

The IUPAC name of (4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one (CID 166818837) is (4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one.

What is the SMILES notation for (4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one?

The canonical SMILES for (4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one is C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(OC[C@@H]4CCCN4C)nc4c(c3N2C[C@H]1C)CCN(c1ccnc2c1N(C)CCC2)C4.

What is the InChIKey of (4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one?

The InChIKey is QRFYAVGAVFKEJM-UMTXDNHDSA-N. The full InChI is InChI=1S/C33H44N8O3/c1-6-28(42)40-19-27-33(43)38(5)31-29(41(27)17-21(40)2)23-12-16-39(26-11-13-34-24-10-8-15-37(4)30(24)26)18-25(23)35-32(31)44-20-22-9-7-14-36(22)3/h6,11,13,21-22,27H,1,7-10,12,14-20H2,2-5H3/t21-,22+,27-/m1/s1.

What are the key properties of (4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one?

(4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one has a molecular weight of 600.77 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-4,9-dimethyl-15-(5-methyl-7,8-dihydro-6H-1,5-naphthyridin-4-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one is sourced from PubChem (CID 166818837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).