(Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole

C25H31N3O4 — CID 13131685

IUPAC(Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole
SMILESC[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H27N3.C4H4O4/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;5-3(6)1-2-4(7)8/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,17+;
InChIKeyBMFGBYYEKMJDAF-GYOUKFEBSA-N
MW437.54 g/mol
LogP3.58
Rot. Bonds6

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

(Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole (PubChem CID 13131685) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole
PubChem CID13131685
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole
SMILESC[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H27N3.C4H4O4/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;5-3(6)1-2-4(7)8/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,17+;
InChIKeyBMFGBYYEKMJDAF-GYOUKFEBSA-N
XLogP3.58
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole?
The IUPAC name of (Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole (CID 13131685) is (Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole.
What is the SMILES notation for (Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole?
The canonical SMILES for (Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole is C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole?
The InChIKey is BMFGBYYEKMJDAF-GYOUKFEBSA-N. The full InChI is InChI=1S/C21H27N3.C4H4O4/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;5-3(6)1-2-4(7)8/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,17+;.
What are the key properties of (Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole?
(Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole has a molecular weight of 437.54 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole is sourced from PubChem (CID 13131685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).