[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate

C31H32Cl2N4O5 — CID 118967635

IUPAC[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(N3CCN(C(=O)Oc4c(Cl)cc(CN5CCCC5)cc4Cl)CC3)cc2)c1
InChIInChI=1S/C31H32Cl2N4O5/c1-41-30(39)23-6-4-5-22(19-23)29(38)34-24-7-9-25(10-8-24)36-13-15-37(16-14-36)31(40)42-28-26(32)17-21(18-27(28)33)20-35-11-2-3-12-35/h4-10,17-19H,2-3,11-16,20H2,1H3,(H,34,38)
InChIKeyHTVLVNALSABTBZ-UHFFFAOYSA-N
MW611.53 g/mol
LogP5.95
Rot. Bonds7

About [2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate

[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 118967635) has the molecular formula C31H32Cl2N4O5 and a molecular weight of 611.53 g/mol. Its IUPAC name is [2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate
PubChem CID118967635
Molecular FormulaC31H32Cl2N4O5
Molecular Weight611.53 g/mol
Exact Mass610.17
IUPAC Name[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(N3CCN(C(=O)Oc4c(Cl)cc(CN5CCCC5)cc4Cl)CC3)cc2)c1
InChIInChI=1S/C31H32Cl2N4O5/c1-41-30(39)23-6-4-5-22(19-23)29(38)34-24-7-9-25(10-8-24)36-13-15-37(16-14-36)31(40)42-28-26(32)17-21(18-27(28)33)20-35-11-2-3-12-35/h4-10,17-19H,2-3,11-16,20H2,1H3,(H,34,38)
InChIKeyHTVLVNALSABTBZ-UHFFFAOYSA-N
XLogP5.95
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.53
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate
CID 108743743
3,5-dichloro-4-methoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 3310069
N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 44548711
ethyl 4-[4-[(3-methoxybenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984389
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710
methyl 3-[[4-(butanoylamino)phenyl]carbamoyl]benzoate
CID 17202591
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
N-[2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-4-[4-[(3-pyrrolidin-1-ylbenzoyl)amino]phenyl]piperazine-1-carboxamide;4-[4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide;4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide;N-[2,6-dichloro-4-(2-pyrrolidin-1-ylethyl)phenyl]-4-[4-[(3-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]piperazine-1-carboxamide;N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide;ethyl 2-[3-[[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]phenyl]carbamoyl]phenyl]acetate;methyl 3-[[4-[4-[2-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]carbamoyl]benzoate
CID 157325304
methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 51110852
3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 4312093
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760
[4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 11386471

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of [2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate (CID 118967635) is [2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for [2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for [2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate is COC(=O)c1cccc(C(=O)Nc2ccc(N3CCN(C(=O)Oc4c(Cl)cc(CN5CCCC5)cc4Cl)CC3)cc2)c1.
What is the InChIKey of [2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is HTVLVNALSABTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4O5/c1-41-30(39)23-6-4-5-22(19-23)29(38)34-24-7-9-25(10-8-24)36-13-15-37(16-14-36)31(40)42-28-26(32)17-21(18-27(28)33)20-35-11-2-3-12-35/h4-10,17-19H,2-3,11-16,20H2,1H3,(H,34,38).
What are the key properties of [2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 611.53 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118967635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).