(6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C36H42N6O4 — CID 11296544

IUPAC(6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCN1CCN(c2ccc3nc(-c4ccc(OCCCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cc4)[nH]c3c2)CC1
InChIInChI=1S/C36H42N6O4/c1-3-40-15-17-41(18-16-40)26-10-13-30-32(21-26)39-35(38-30)25-8-11-28(12-9-25)45-19-4-5-20-46-34-23-31-29(22-33(34)44-2)36(43)42-14-6-7-27(42)24-37-31/h8-13,21-24,27H,3-7,14-20H2,1-2H3,(H,38,39)/t27-/m0/s1
InChIKeyQBXWNGKIMLEEMY-MHZLTWQESA-N
MW622.77 g/mol
LogP5.94
Rot. Bonds11

About (6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 11296544) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is (6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID11296544
Molecular FormulaC36H42N6O4
Molecular Weight622.77 g/mol
Exact Mass622.33
IUPAC Name(6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCN1CCN(c2ccc3nc(-c4ccc(OCCCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cc4)[nH]c3c2)CC1
InChIInChI=1S/C36H42N6O4/c1-3-40-15-17-41(18-16-40)26-10-13-30-32(21-26)39-35(38-30)25-8-11-28(12-9-25)45-19-4-5-20-46-34-23-31-29(22-33(34)44-2)36(43)42-14-6-7-27(42)24-37-31/h8-13,21-24,27H,3-7,14-20H2,1-2H3,(H,38,39)/t27-/m0/s1
InChIKeyQBXWNGKIMLEEMY-MHZLTWQESA-N
XLogP5.94
TPSA95.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(4-aminophenyl)-1-methylimidazole-2-carboxamide
CID 155429461
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[4-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]phenyl]imidazole-2-carboxamide
CID 155566255
7-methoxy-8-(3-4-[6-(4-methylhexahydro-1-pyrazinyl)-1H-benzo [d]imidazol-2-yl]phenoxypropoxy)-(11aS)-2,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one
CID 10326157
(11aR)-7-methoxy-8-(5-[2-(-1H-2-furyl)-1H-benzo[d]imidazol-1-yl]pentyloxy)-2,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one
CID 25008105
N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 57538993
N-((1R,3S)-3-(1H-benzo[d]imidazol-2-yl)cyclohexyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide
CID 59174944
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688881
4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 46934578
4-[[(6aS,8S)-8-fluoro-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 46934579
5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pentanamide
CID 46934580
N-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 118727804
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[5-[[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 132143189

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 11296544) is (6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCN1CCN(c2ccc3nc(-c4ccc(OCCCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cc4)[nH]c3c2)CC1.
What is the InChIKey of (6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is QBXWNGKIMLEEMY-MHZLTWQESA-N. The full InChI is InChI=1S/C36H42N6O4/c1-3-40-15-17-41(18-16-40)26-10-13-30-32(21-26)39-35(38-30)25-8-11-28(12-9-25)45-19-4-5-20-46-34-23-31-29(22-33(34)44-2)36(43)42-14-6-7-27(42)24-37-31/h8-13,21-24,27H,3-7,14-20H2,1-2H3,(H,38,39)/t27-/m0/s1.
What are the key properties of (6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 622.77 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[4-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 11296544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).