(6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide

C71H67Br2N6O8- — CID 158661770

About (6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide

(6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide (PubChem CID 158661770) has the molecular formula C71H67Br2N6O8- and a molecular weight of 1292.16 g/mol. Its IUPAC name is (6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide.

Molecular Properties

• Compound Name: (6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide
• PubChem CID: 158661770
• Molecular Formula: C71H67Br2N6O8-
• Molecular Weight: 1292.16 g/mol
• Exact Mass: 1289.34
• IUPAC Name: (6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide
• SMILES: BrCc1cccc(CBr)c1.COc1cc2c(cc1O)N=C[C@@H]1Cc3ccccc3CN1C2=O.COc1cc2c(cc1OCc1cccc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C=N4)c1)N=C[C@@H]1Cc3ccccc3CN1C2.[CH3-]
• InChI: InChI=1S/C44H40N4O5.C18H16N2O3.C8H8Br2.CH3/c1-50-40-17-34-24-47-23-32-12-5-3-10-30(32)15-35(47)21-45-38(34)19-42(40)52-26-28-8-7-9-29(14-28)27-53-43-20-39-37(18-41(43)51-2)44(49)48-25-33-13-6-4-11-31(33)16-36(48)22-46-39;1-23-17-7-14-15(8-16(17)21)19-9-13-6-11-4-2-3-5-12(11)10-20(13)18(14)22;9-5-7-2-1-3-8(4-7)6-10;/h3-14,17-22,35-36H,15-16,23-27H2,1-2H3;2-5,7-9,13,21H,6,10H2,1H3;1-4H,5-6H2;1H3/q;;;-1/t35-,36-;13-;;/m00../s1
• InChIKey: ICVOWNOSDNVZMH-HUBCNKOSSA-N
• XLogP: 14.40
• TPSA: 147.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.16
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide?

The IUPAC name of (6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide (CID 158661770) is (6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide.

What is the SMILES notation for (6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide?

The canonical SMILES for (6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide is BrCc1cccc(CBr)c1.COc1cc2c(cc1O)N=C[C@@H]1Cc3ccccc3CN1C2=O.COc1cc2c(cc1OCc1cccc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C=N4)c1)N=C[C@@H]1Cc3ccccc3CN1C2.[CH3-].

What is the InChIKey of (6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide?

The InChIKey is ICVOWNOSDNVZMH-HUBCNKOSSA-N. The full InChI is InChI=1S/C44H40N4O5.C18H16N2O3.C8H8Br2.CH3/c1-50-40-17-34-24-47-23-32-12-5-3-10-30(32)15-35(47)21-45-38(34)19-42(40)52-26-28-8-7-9-29(14-28)27-53-43-20-39-37(18-41(43)51-2)44(49)48-25-33-13-6-4-11-31(33)16-36(48)22-46-39;1-23-17-7-14-15(8-16(17)21)19-9-13-6-11-4-2-3-5-12(11)10-20(13)18(14)22;9-5-7-2-1-3-8(4-7)6-10;/h3-14,17-22,35-36H,15-16,23-27H2,1-2H3;2-5,7-9,13,21H,6,10H2,1H3;1-4H,5-6H2;1H3/q;;;-1/t35-,36-;13-;;/m00../s1.

What are the key properties of (6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide?

(6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide has a molecular weight of 1292.16 g/mol, XLogP of 14.40, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[3-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(6aS)-3-hydroxy-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;1,3-bis(bromomethyl)benzene;carbanide is sourced from PubChem (CID 158661770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).