[4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate

C41H42N4O5S — CID 166631128

IUPAC[4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
SMILESCC1=C(C(C)(C)CC(=O)N(C)c2ccc(COC(=O)N3c4ccc(N(C)C)cc4Sc4cc(N(C)C)ccc43)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C41H42N4O5S/c1-25-37(39(48)31-12-10-9-11-30(31)38(25)47)41(2,3)23-36(46)44(8)27-15-13-26(14-16-27)24-50-40(49)45-32-19-17-28(42(4)5)21-34(32)51-35-22-29(43(6)7)18-20-33(35)45/h9-22H,23-24H2,1-8H3
InChIKeyVIXZMUITNVQPCV-UHFFFAOYSA-N
MW702.88 g/mol
LogP8.53
Rot. Bonds8

About [4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate

[4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate (PubChem CID 166631128) has the molecular formula C41H42N4O5S and a molecular weight of 702.88 g/mol. Its IUPAC name is [4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate.

Molecular Properties

Compound Name[4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
PubChem CID166631128
Molecular FormulaC41H42N4O5S
Molecular Weight702.88 g/mol
Exact Mass702.29
IUPAC Name[4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
SMILESCC1=C(C(C)(C)CC(=O)N(C)c2ccc(COC(=O)N3c4ccc(N(C)C)cc4Sc4cc(N(C)C)ccc43)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C41H42N4O5S/c1-25-37(39(48)31-12-10-9-11-30(31)38(25)47)41(2,3)23-36(46)44(8)27-15-13-26(14-16-27)24-50-40(49)45-32-19-17-28(42(4)5)21-34(32)51-35-22-29(43(6)7)18-20-33(35)45/h9-22H,23-24H2,1-8H3
InChIKeyVIXZMUITNVQPCV-UHFFFAOYSA-N
XLogP8.53
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze [4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate with MolForge

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Related Compounds

2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
CID 155349410
ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate
CID 139461111
[4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
CID 155776705
3,7-bis(dimethylamino)phenothiazine-10-carbonyl chloride
CID 23558007
N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 71292646
N-[10-acetyl-7-(dimethylamino)phenothiazin-3-yl]-N-methylacetamide
CID 15918618
3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate
CID 102375553
ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 122182247
(4S)-2-[6-[[4-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 71292640
benzyl 3,7-bis(diethylamino)phenoxazine-10-carboxylate
CID 11259695
ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate
CID 122182261
2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate
CID 153427895

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The IUPAC name of [4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate (CID 166631128) is [4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate.
What is the SMILES notation for [4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The canonical SMILES for [4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate is CC1=C(C(C)(C)CC(=O)N(C)c2ccc(COC(=O)N3c4ccc(N(C)C)cc4Sc4cc(N(C)C)ccc43)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of [4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The InChIKey is VIXZMUITNVQPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4O5S/c1-25-37(39(48)31-12-10-9-11-30(31)38(25)47)41(2,3)23-36(46)44(8)27-15-13-26(14-16-27)24-50-40(49)45-32-19-17-28(42(4)5)21-34(32)51-35-22-29(43(6)7)18-20-33(35)45/h9-22H,23-24H2,1-8H3.
What are the key properties of [4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
[4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate has a molecular weight of 702.88 g/mol, XLogP of 8.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate is sourced from PubChem (CID 166631128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).