1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one

C33H44N6O3 — CID 166819207

About 1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one

1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one (PubChem CID 166819207) has the molecular formula C33H44N6O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is 1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one
• PubChem CID: 166819207
• Molecular Formula: C33H44N6O3
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.35
• IUPAC Name: 1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H]2COc3c(OC[C@@H]4CCCN4C)nc4c(c3N2C[C@H]1C)CCN(c1cccc2c1CCN(C)C2)C4
• InChI: InChI=1S/C33H44N6O3/c1-5-30(40)38-18-25-21-41-32-31(39(25)16-22(38)2)27-12-15-37(29-10-6-8-23-17-35(3)14-11-26(23)29)19-28(27)34-33(32)42-20-24-9-7-13-36(24)4/h5-6,8,10,22,24-25H,1,7,9,11-21H2,2-4H3/t22-,24+,25-/m1/s1
• InChIKey: OSTJIOWNGNIGLA-PZUNEJSGSA-N
• XLogP: 3.09
• TPSA: 64.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one (CID 166819207) is 1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2COc3c(OC[C@@H]4CCCN4C)nc4c(c3N2C[C@H]1C)CCN(c1cccc2c1CCN(C)C2)C4.

What is the InChIKey of 1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one?

The InChIKey is OSTJIOWNGNIGLA-PZUNEJSGSA-N. The full InChI is InChI=1S/C33H44N6O3/c1-5-30(40)38-18-25-21-41-32-31(39(25)16-22(38)2)27-12-15-37(29-10-6-8-23-17-35(3)14-11-26(23)29)19-28(27)34-33(32)42-20-24-9-7-13-36(24)4/h5-6,8,10,22,24-25H,1,7,9,11-21H2,2-4H3/t22-,24+,25-/m1/s1.

What are the key properties of 1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one?

1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one has a molecular weight of 572.75 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7R)-4-methyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-5-yl]prop-2-en-1-one is sourced from PubChem (CID 166819207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).