2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile

C33H40N6O4 — CID 166819405

About 2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile

2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile (PubChem CID 166819405) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile
• PubChem CID: 166819405
• Molecular Formula: C33H40N6O4
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.31
• IUPAC Name: 2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile
• SMILES: C=CC(=O)N1CC2COc3c(OC[C@@H]4CCCN4C)nc4c(c3N2C[C@@H]1CC#N)CCN(c1cccc2c1COCC2)C4
• InChI: InChI=1S/C33H40N6O4/c1-3-30(40)38-17-25-20-42-32-31(39(25)16-23(38)9-12-34)26-10-14-37(29-8-4-6-22-11-15-41-21-27(22)29)18-28(26)35-33(32)43-19-24-7-5-13-36(24)2/h3-4,6,8,23-25H,1,5,7,9-11,13-21H2,2H3/t23-,24-,25?/m0/s1
• InChIKey: YANLVNXOKPAZMV-JWDFLIAJSA-N
• XLogP: 3.07
• TPSA: 94.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	3.07
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 2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

The IUPAC name of 2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile (CID 166819405) is 2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile.

What is the SMILES notation for 2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

The canonical SMILES for 2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile is C=CC(=O)N1CC2COc3c(OC[C@@H]4CCCN4C)nc4c(c3N2C[C@@H]1CC#N)CCN(c1cccc2c1COCC2)C4.

What is the InChIKey of 2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

The InChIKey is YANLVNXOKPAZMV-JWDFLIAJSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-3-30(40)38-17-25-20-42-32-31(39(25)16-23(38)9-12-34)26-10-14-37(29-8-4-6-22-11-15-41-21-27(22)29)18-28(26)35-33(32)43-19-24-7-5-13-36(24)2/h3-4,6,8,23-25H,1,5,7,9-11,13-21H2,2H3/t23-,24-,25?/m0/s1.

What are the key properties of 2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile?

2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile has a molecular weight of 584.72 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-15-(3,4-dihydro-1H-isochromen-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-2-enoyl-9-oxa-2,5,12,15-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-4-yl]acetonitrile is sourced from PubChem (CID 166819405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).