N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate

C62H78N8O12 — CID 145028574

About N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate

N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate (PubChem CID 145028574) has the molecular formula C62H78N8O12 and a molecular weight of 1127.35 g/mol. Its IUPAC name is N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate
• PubChem CID: 145028574
• Molecular Formula: C62H78N8O12
• Molecular Weight: 1127.35 g/mol
• Exact Mass: 1126.57
• IUPAC Name: N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate
• SMILES: CC.CNCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)c1.CNCC=O.COC(=O)C1CCC(C)CC1.O=CCNCO
• InChI: InChI=1S/C45H42N6O7.C9H16O2.C3H7NO2.C3H7NO.C2H6/c1-46-23-43(52)49-30-13-26(24-57-41-19-35-33(17-39(41)55-2)44(53)50-31(21-47-35)15-28-8-4-6-10-37(28)50)12-27(14-30)25-58-42-20-36-34(18-40(42)56-3)45(54)51-32(22-48-36)16-29-9-5-7-11-38(29)51;1-7-3-5-8(6-4-7)9(10)11-2;5-2-1-4-3-6;1-4-2-3-5;1-2/h4-14,17-21,31-32,46,48H,15-16,22-25H2,1-3H3,(H,49,52);7-8H,3-6H2,1-2H3;2,4,6H,1,3H2;3-4H,2H2,1H3;1-2H3/t31-,32?;;;;/m0..../s1
• InChIKey: GHGXRAWKLLKDHV-BPGSAYFTSA-N
• XLogP: 7.45
• TPSA: 247.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1127.35
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate?

The IUPAC name of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate (CID 145028574) is N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate.

What is the SMILES notation for N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate?

The canonical SMILES for N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate is CC.CNCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)c1.CNCC=O.COC(=O)C1CCC(C)CC1.O=CCNCO.

What is the InChIKey of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate?

The InChIKey is GHGXRAWKLLKDHV-BPGSAYFTSA-N. The full InChI is InChI=1S/C45H42N6O7.C9H16O2.C3H7NO2.C3H7NO.C2H6/c1-46-23-43(52)49-30-13-26(24-57-41-19-35-33(17-39(41)55-2)44(53)50-31(21-47-35)15-28-8-4-6-10-37(28)50)12-27(14-30)25-58-42-20-36-34(18-40(42)56-3)45(54)51-32(22-48-36)16-29-9-5-7-11-38(29)51;1-7-3-5-8(6-4-7)9(10)11-2;5-2-1-4-3-6;1-4-2-3-5;1-2/h4-14,17-21,31-32,46,48H,15-16,22-25H2,1-3H3,(H,49,52);7-8H,3-6H2,1-2H3;2,4,6H,1,3H2;3-4H,2H2,1H3;1-2H3/t31-,32?;;;;/m0..../s1.

What are the key properties of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate?

N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate has a molecular weight of 1127.35 g/mol, XLogP of 7.45, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)acetamide;ethane;2-(hydroxymethylamino)acetaldehyde;2-(methylamino)acetaldehyde;methyl 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 145028574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).