9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H35N3O7 — CID 22822904

IUPAC9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H27N3.C6H8O7/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16-,17+;
InChIKeyVWMWVBKAOSBRNI-OKZTUQRJSA-N
MW513.59 g/mol
LogP2.62
Rot. Bonds9

About 9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid

9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 22822904) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is 9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID22822904
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Name9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H27N3.C6H8O7/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16-,17+;
InChIKeyVWMWVBKAOSBRNI-OKZTUQRJSA-N
XLogP2.62
TPSA152.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole
CID 13131685
9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;sulfuric acid;hydrate
CID 70081812
9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole;hydrate;dihydrochloride
CID 70083319
9-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]carbazole
CID 16727953
9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole-1-carboxamide
CID 70138429
9-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazol-3-amine
CID 71456231
(2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid
CID 71449783
1-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione
CID 124589712
1,2-dimethyl-3,4-dihydro-2H-quinoline;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70361387
1-carbazol-9-yl-5-(3,5-dimethylpiperidin-1-yl)pentan-1-one
CID 122483254
(3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine
CID 69355796
(2S)-4-(3-carbazol-9-ylpropyl)piperazin-2-amine
CID 143629129

Frequently Asked Questions

What is the IUPAC name of 9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 22822904) is 9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid is C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is VWMWVBKAOSBRNI-OKZTUQRJSA-N. The full InChI is InChI=1S/C21H27N3.C6H8O7/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16-,17+;.
What are the key properties of 9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid?
9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 513.59 g/mol, XLogP of 2.62, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 22822904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).