N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide

C49H55N5O5S — CID 145224322

About N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide

N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide (PubChem CID 145224322) has the molecular formula C49H55N5O5S and a molecular weight of 826.08 g/mol. Its IUPAC name is N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide.

Molecular Properties

• Compound Name: N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide
• PubChem CID: 145224322
• Molecular Formula: C49H55N5O5S
• Molecular Weight: 826.08 g/mol
• Exact Mass: 825.39
• IUPAC Name: N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide
• SMILES: COc1cc(C)c(/N=C/C2Cc3ccccc3N2C)cc1OCc1cc(COc2cc3c(cc2OC)CN2c4ccccc4C[C@H]2CN3)cc(NC(=O)CCC(C)(C)S)c1
• InChI: InChI=1S/C49H55N5O5S/c1-31-17-44(56-5)46(24-40(31)50-26-38-21-34-11-7-9-13-42(34)53(38)4)58-29-32-18-33(20-37(19-32)52-48(55)15-16-49(2,3)60)30-59-47-25-41-36(23-45(47)57-6)28-54-39(27-51-41)22-35-12-8-10-14-43(35)54/h7-14,17-20,23-26,38-39,51,60H,15-16,21-22,27-30H2,1-6H3,(H,52,55)/b50-26+/t38?,39-/m0/s1
• InChIKey: LFXWDRZPPFNJHF-FZIRHFMNSA-N
• XLogP: 9.72
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.08
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide?

The IUPAC name of N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide (CID 145224322) is N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide.

What is the SMILES notation for N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide?

The canonical SMILES for N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide is COc1cc(C)c(/N=C/C2Cc3ccccc3N2C)cc1OCc1cc(COc2cc3c(cc2OC)CN2c4ccccc4C[C@H]2CN3)cc(NC(=O)CCC(C)(C)S)c1.

What is the InChIKey of N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide?

The InChIKey is LFXWDRZPPFNJHF-FZIRHFMNSA-N. The full InChI is InChI=1S/C49H55N5O5S/c1-31-17-44(56-5)46(24-40(31)50-26-38-21-34-11-7-9-13-42(34)53(38)4)58-29-32-18-33(20-37(19-32)52-48(55)15-16-49(2,3)60)30-59-47-25-41-36(23-45(47)57-6)28-54-39(27-51-41)22-35-12-8-10-14-43(35)54/h7-14,17-20,23-26,38-39,51,60H,15-16,21-22,27-30H2,1-6H3,(H,52,55)/b50-26+/t38?,39-/m0/s1.

What are the key properties of N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide?

N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide has a molecular weight of 826.08 g/mol, XLogP of 9.72, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(12aS)-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-methyl-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]phenyl]-4-methyl-4-sulfanylpentanamide is sourced from PubChem (CID 145224322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).