(6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

C39H39N5O5 — CID 126689828

About (6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

(6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 126689828) has the molecular formula C39H39N5O5 and a molecular weight of 657.77 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

• Compound Name: (6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• PubChem CID: 126689828
• Molecular Formula: C39H39N5O5
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.30
• IUPAC Name: (6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4C[C@H]1C=N3)N=C[C@@H]1Cc3cnccc3N1C2
• InChI: InChI=1S/C39H39N5O5/c1-46-35-16-28-24-43-29(15-27-20-40-11-10-34(27)43)21-41-32(28)18-37(35)48-12-6-3-7-13-49-38-19-33-31(17-36(38)47-2)39(45)44-23-26-9-5-4-8-25(26)14-30(44)22-42-33/h4-5,8-11,16-22,29-30H,3,6-7,12-15,23-24H2,1-2H3/t29-,30-/m0/s1
• InChIKey: FTTHAGJXHNXTEL-KYJUHHDHSA-N
• XLogP: 6.66
• TPSA: 98.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The IUPAC name of (6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 126689828) is (6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

What is the SMILES notation for (6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The canonical SMILES for (6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4C[C@H]1C=N3)N=C[C@@H]1Cc3cnccc3N1C2.

What is the InChIKey of (6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The InChIKey is FTTHAGJXHNXTEL-KYJUHHDHSA-N. The full InChI is InChI=1S/C39H39N5O5/c1-46-35-16-28-24-43-29(15-27-20-40-11-10-34(27)43)21-41-32(28)18-37(35)48-12-6-3-7-13-49-38-19-33-31(17-36(38)47-2)39(45)44-23-26-9-5-4-8-25(26)14-30(44)22-42-33/h4-5,8-11,16-22,29-30H,3,6-7,12-15,23-24H2,1-2H3/t29-,30-/m0/s1.

What are the key properties of (6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

(6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 657.77 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methoxy-3-[5-[[(11S)-5-methoxy-1,9,15-triazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy]pentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 126689828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).