N-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol

C42H54N4O4S — CID 144931970

IUPACN-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol
SMILESCC(C)(C)O.CO.CSN1Cc2ccc(NC(=O)c3ccccc3N3CCN(C)CC3)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC=O)c(C)c21
InChIInChI=1S/C37H40N4O2S.C4H10O.CH4O/c1-24-10-12-27(13-11-24)34-26(3)35-32-22-29(15-14-28(32)23-41(44-5)36(35)25(2)30(34)16-21-42)38-37(43)31-8-6-7-9-33(31)40-19-17-39(4)18-20-40;1-4(2,3)5;1-2/h6-15,21-22H,16-20,23H2,1-5H3,(H,38,43);5H,1-3H3;2H,1H3
InChIKeyDKPAUVCPPLLWPO-UHFFFAOYSA-N
MW710.99 g/mol
LogP7.68
Rot. Bonds7

About N-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol

N-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol (PubChem CID 144931970) has the molecular formula C42H54N4O4S and a molecular weight of 710.99 g/mol. Its IUPAC name is N-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol.

Molecular Properties

Compound NameN-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol
PubChem CID144931970
Molecular FormulaC42H54N4O4S
Molecular Weight710.99 g/mol
Exact Mass710.39
IUPAC NameN-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol
SMILESCC(C)(C)O.CO.CSN1Cc2ccc(NC(=O)c3ccccc3N3CCN(C)CC3)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC=O)c(C)c21
InChIInChI=1S/C37H40N4O2S.C4H10O.CH4O/c1-24-10-12-27(13-11-24)34-26(3)35-32-22-29(15-14-28(32)23-41(44-5)36(35)25(2)30(34)16-21-42)38-37(43)31-8-6-7-9-33(31)40-19-17-39(4)18-20-40;1-4(2,3)5;1-2/h6-15,21-22H,16-20,23H2,1-5H3,(H,38,43);5H,1-3H3;2H,1H3
InChIKeyDKPAUVCPPLLWPO-UHFFFAOYSA-N
XLogP7.68
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.99
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane
CID 144932178
2-[1,4-dimethyl-8-[(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)amino]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
CID 144931883
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-6H-phenanthridin-3-yl]acetic acid
CID 144931741
2-[2-(4-chlorophenyl)-8-(1H-imidazole-2-carbonylamino)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 144931593
2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid
CID 144932402
N-[1-(difluoromethyl)indol-6-yl]-2-(4-methylpiperazin-1-yl)benzamide;2,2,2-trifluoroacetic acid
CID 166245605
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 51273364
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-phenylthiophene-2-carboxamide
CID 134016368
2-methyl-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 91967927
2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53285947
2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 174711988

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol?
The IUPAC name of N-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol (CID 144931970) is N-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol.
What is the SMILES notation for N-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol?
The canonical SMILES for N-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol is CC(C)(C)O.CO.CSN1Cc2ccc(NC(=O)c3ccccc3N3CCN(C)CC3)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC=O)c(C)c21.
What is the InChIKey of N-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol?
The InChIKey is DKPAUVCPPLLWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O2S.C4H10O.CH4O/c1-24-10-12-27(13-11-24)34-26(3)35-32-22-29(15-14-28(32)23-41(44-5)36(35)25(2)30(34)16-21-42)38-37(43)31-8-6-7-9-33(31)40-19-17-39(4)18-20-40;1-4(2,3)5;1-2/h6-15,21-22H,16-20,23H2,1-5H3,(H,38,43);5H,1-3H3;2H,1H3.
What are the key properties of N-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol?
N-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol has a molecular weight of 710.99 g/mol, XLogP of 7.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-3-(2-oxoethyl)-6H-phenanthridin-9-yl]-2-(4-methylpiperazin-1-yl)benzamide;methanol;2-methylpropan-2-ol is sourced from PubChem (CID 144931970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).