4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide

C74H86N10O10 — CID 159012596

IUPAC4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1ccccc1OCCCN.Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCC(=O)N(CC(=O)N4CCN(C)CC4)c4ccccc43)cc2)cc1
InChIInChI=1S/C37H49N5O6.C37H37N5O4/c1-27-14-17-31(34(25-27)48-23-9-5-6-13-35(43)42-21-19-40(2)20-22-42)41(3)37(45)28-15-16-30(33(26-28)46-4)39-36(44)29-11-7-8-12-32(29)47-24-10-18-38;1-26-11-13-27(14-12-26)30-7-3-4-8-31(30)36(45)38-29-17-15-28(16-18-29)37(46)41-20-19-34(43)42(33-10-6-5-9-32(33)41)25-35(44)40-23-21-39(2)22-24-40/h7-8,11-12,14-17,25-26H,5-6,9-10,13,18-24,38H2,1-4H3,(H,39,44);3-18H,19-25H2,1-2H3,(H,38,45)
InChIKeyJSRKIEBDEWNEHH-UHFFFAOYSA-N
MW1275.56 g/mol
LogP10.05
Rot. Bonds22

About 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide

4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide (PubChem CID 159012596) has the molecular formula C74H86N10O10 and a molecular weight of 1275.56 g/mol. Its IUPAC name is 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
PubChem CID159012596
Molecular FormulaC74H86N10O10
Molecular Weight1275.56 g/mol
Exact Mass1274.65
IUPAC Name4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1ccccc1OCCCN.Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCC(=O)N(CC(=O)N4CCN(C)CC4)c4ccccc43)cc2)cc1
InChIInChI=1S/C37H49N5O6.C37H37N5O4/c1-27-14-17-31(34(25-27)48-23-9-5-6-13-35(43)42-21-19-40(2)20-22-42)41(3)37(45)28-15-16-30(33(26-28)46-4)39-36(44)29-11-7-8-12-32(29)47-24-10-18-38;1-26-11-13-27(14-12-26)30-7-3-4-8-31(30)36(45)38-29-17-15-28(16-18-29)37(46)41-20-19-34(43)42(33-10-6-5-9-32(33)41)25-35(44)40-23-21-39(2)22-24-40/h7-8,11-12,14-17,25-26H,5-6,9-10,13,18-24,38H2,1-4H3,(H,39,44);3-18H,19-25H2,1-2H3,(H,38,45)
InChIKeyJSRKIEBDEWNEHH-UHFFFAOYSA-N
XLogP10.05
TPSA219.94 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.56
LogP ≤ 510.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide with MolForge

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Related Compounds

4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid
CID 18791632
3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride
CID 18791315
2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide
CID 18791601
4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide
CID 18791544
4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride
CID 18791660
4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
CID 18791296
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
CID 18791291
tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791494
N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 18355074
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
CID 18791321
2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide
CID 18355112
6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 22010617

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide?
The IUPAC name of 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide (CID 159012596) is 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide.
What is the SMILES notation for 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide?
The canonical SMILES for 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1ccccc1OCCCN.Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCC(=O)N(CC(=O)N4CCN(C)CC4)c4ccccc43)cc2)cc1.
What is the InChIKey of 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide?
The InChIKey is JSRKIEBDEWNEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O6.C37H37N5O4/c1-27-14-17-31(34(25-27)48-23-9-5-6-13-35(43)42-21-19-40(2)20-22-42)41(3)37(45)28-15-16-30(33(26-28)46-4)39-36(44)29-11-7-8-12-32(29)47-24-10-18-38;1-26-11-13-27(14-12-26)30-7-3-4-8-31(30)36(45)38-29-17-15-28(16-18-29)37(46)41-20-19-34(43)42(33-10-6-5-9-32(33)41)25-35(44)40-23-21-39(2)22-24-40/h7-8,11-12,14-17,25-26H,5-6,9-10,13,18-24,38H2,1-4H3,(H,39,44);3-18H,19-25H2,1-2H3,(H,38,45).
What are the key properties of 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide?
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide has a molecular weight of 1275.56 g/mol, XLogP of 10.05, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 159012596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).