N,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C28H39N7O — CID 90040785

IUPACN,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCC1Cc2cc(N3CCN(C)CC3)ccc2C=NN1C(=O)N(C)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C28H39N7O/c1-22-19-24-20-27(34-17-13-31(3)14-18-34)6-5-23(24)21-29-35(22)28(36)32(4)25-7-9-26(10-8-25)33-15-11-30(2)12-16-33/h5-10,20-22H,11-19H2,1-4H3
InChIKeyOZUAHEDZIKEVJM-UHFFFAOYSA-N
MW489.67 g/mol
LogP3.03
Rot. Bonds3

About N,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

N,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 90040785) has the molecular formula C28H39N7O and a molecular weight of 489.67 g/mol. Its IUPAC name is N,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound NameN,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID90040785
Molecular FormulaC28H39N7O
Molecular Weight489.67 g/mol
Exact Mass489.32
IUPAC NameN,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCC1Cc2cc(N3CCN(C)CC3)ccc2C=NN1C(=O)N(C)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C28H39N7O/c1-22-19-24-20-27(34-17-13-31(3)14-18-34)6-5-23(24)21-29-35(22)28(36)32(4)25-7-9-26(10-8-25)33-15-11-30(2)12-16-33/h5-10,20-22H,11-19H2,1-4H3
InChIKeyOZUAHEDZIKEVJM-UHFFFAOYSA-N
XLogP3.03
TPSA48.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.67
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of N,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 90040785) is N,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for N,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for N,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CC1Cc2cc(N3CCN(C)CC3)ccc2C=NN1C(=O)N(C)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of N,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is OZUAHEDZIKEVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O/c1-22-19-24-20-27(34-17-13-31(3)14-18-34)6-5-23(24)21-29-35(22)28(36)32(4)25-7-9-26(10-8-25)33-15-11-30(2)12-16-33/h5-10,20-22H,11-19H2,1-4H3.
What are the key properties of N,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
N,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 489.67 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-7-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 90040785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).