(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid

C42H49ClF3N5O11 — CID 122553918

IUPAC(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OC(=O)N1CCN(C)CC1)c1ccccc31)N(C(=O)O)C(OC)[C@@H]1CCCN1C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C40H48ClN5O9.C2HF3O2/c1-42-15-17-43(18-16-42)40(51)55-32-22-31-36(27-11-7-6-10-26(27)32)25(23-41)24-45(31)35(47)13-5-4-8-19-54-34-21-30-28(20-33(34)52-2)37(48)44-14-9-12-29(44)38(53-3)46(30)39(49)50;3-2(4,5)1(6)7/h6-7,10-11,20-22,25,29,38H,4-5,8-9,12-19,23-24H2,1-3H3,(H,49,50);(H,6,7)/t25-,29+,38?;/m1./s1
InChIKeyIQSGUIJEBUSLSK-AQVLNTRFSA-N
MW892.32 g/mol
LogP6.61
Rot. Bonds11

About (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid

(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 122553918) has the molecular formula C42H49ClF3N5O11 and a molecular weight of 892.32 g/mol. Its IUPAC name is (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID122553918
Molecular FormulaC42H49ClF3N5O11
Molecular Weight892.32 g/mol
Exact Mass891.31
IUPAC Name(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OC(=O)N1CCN(C)CC1)c1ccccc31)N(C(=O)O)C(OC)[C@@H]1CCCN1C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C40H48ClN5O9.C2HF3O2/c1-42-15-17-43(18-16-42)40(51)55-32-22-31-36(27-11-7-6-10-26(27)32)25(23-41)24-45(31)35(47)13-5-4-8-19-54-34-21-30-28(20-33(34)52-2)37(48)44-14-9-12-29(44)38(53-3)46(30)39(49)50;3-2(4,5)1(6)7/h6-7,10-11,20-22,25,29,38H,4-5,8-9,12-19,23-24H2,1-3H3,(H,49,50);(H,6,7)/t25-,29+,38?;/m1./s1
InChIKeyIQSGUIJEBUSLSK-AQVLNTRFSA-N
XLogP6.61
TPSA178.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.32
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 122553918) is (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid is COc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OC(=O)N1CCN(C)CC1)c1ccccc31)N(C(=O)O)C(OC)[C@@H]1CCCN1C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IQSGUIJEBUSLSK-AQVLNTRFSA-N. The full InChI is InChI=1S/C40H48ClN5O9.C2HF3O2/c1-42-15-17-43(18-16-42)40(51)55-32-22-31-36(27-11-7-6-10-26(27)32)25(23-41)24-45(31)35(47)13-5-4-8-19-54-34-21-30-28(20-33(34)52-2)37(48)44-14-9-12-29(44)38(53-3)46(30)39(49)50;3-2(4,5)1(6)7/h6-7,10-11,20-22,25,29,38H,4-5,8-9,12-19,23-24H2,1-3H3,(H,49,50);(H,6,7)/t25-,29+,38?;/m1./s1.
What are the key properties of (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
(6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 892.32 g/mol, XLogP of 6.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122553918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).