(1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate

C36H42Br2N6O4 — CID 87636368

IUPAC(1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
SMILESCN1CCN(C2CCN(C3(CC=O)CC(n4c(=O)[nH]c5c6ccccc6ccc54)CC[N@+]3(Cc3ccc(Br)c(Br)c3)C(=O)[O-])CC2)CC1
InChIInChI=1S/C36H42Br2N6O4/c1-40-16-18-41(19-17-40)27-10-14-42(15-11-27)36(13-21-45)23-28(12-20-44(36,35(47)48)24-25-6-8-30(37)31(38)22-25)43-32-9-7-26-4-2-3-5-29(26)33(32)39-34(43)46/h2-9,21-22,27-28H,10-20,23-24H2,1H3,(H-,39,46,47,48)/t28?,36?,44-/m0/s1
InChIKeyLNAJXVJLVRMUSS-BIRYZZHFSA-N
MW782.58 g/mol
LogP4.70
Rot. Bonds7

About (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate

(1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate (PubChem CID 87636368) has the molecular formula C36H42Br2N6O4 and a molecular weight of 782.58 g/mol. Its IUPAC name is (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
PubChem CID87636368
Molecular FormulaC36H42Br2N6O4
Molecular Weight782.58 g/mol
Exact Mass780.16
IUPAC Name(1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
SMILESCN1CCN(C2CCN(C3(CC=O)CC(n4c(=O)[nH]c5c6ccccc6ccc54)CC[N@+]3(Cc3ccc(Br)c(Br)c3)C(=O)[O-])CC2)CC1
InChIInChI=1S/C36H42Br2N6O4/c1-40-16-18-41(19-17-40)27-10-14-42(15-11-27)36(13-21-45)23-28(12-20-44(36,35(47)48)24-25-6-8-30(37)31(38)22-25)43-32-9-7-26-4-2-3-5-29(26)33(32)39-34(43)46/h2-9,21-22,27-28H,10-20,23-24H2,1H3,(H-,39,46,47,48)/t28?,36?,44-/m0/s1
InChIKeyLNAJXVJLVRMUSS-BIRYZZHFSA-N
XLogP4.70
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
CID 87636369
(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
CID 87636337
(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
CID 87679773
(1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
CID 87914489
(3,4-dibromophenyl)methyl (2R,4R)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-oxoethyl)-4-(2-oxo-1H-imidazo[4,5-c]quinolin-3-yl)piperidine-1-carboxylate
CID 90692543
(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
CID 87635704
(1R)-1-[(4-amino-3-bromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
CID 87635392
(1R)-1-[(3,5-dichloro-4-hydroxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
CID 87635968
(1R)-1-[(4-amino-3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
CID 87633663
(1R)-1-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-2-(4-morpholin-4-ylpiperidin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
CID 87137948
(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
CID 87636518
(1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
CID 87635693

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate?
The IUPAC name of (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate (CID 87636368) is (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate.
What is the SMILES notation for (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate?
The canonical SMILES for (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate is CN1CCN(C2CCN(C3(CC=O)CC(n4c(=O)[nH]c5c6ccccc6ccc54)CC[N@+]3(Cc3ccc(Br)c(Br)c3)C(=O)[O-])CC2)CC1.
What is the InChIKey of (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate?
The InChIKey is LNAJXVJLVRMUSS-BIRYZZHFSA-N. The full InChI is InChI=1S/C36H42Br2N6O4/c1-40-16-18-41(19-17-40)27-10-14-42(15-11-27)36(13-21-45)23-28(12-20-44(36,35(47)48)24-25-6-8-30(37)31(38)22-25)43-32-9-7-26-4-2-3-5-29(26)33(32)39-34(43)46/h2-9,21-22,27-28H,10-20,23-24H2,1H3,(H-,39,46,47,48)/t28?,36?,44-/m0/s1.
What are the key properties of (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate?
(1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate has a molecular weight of 782.58 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3,4-dibromophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate is sourced from PubChem (CID 87636368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).