bis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol

C25H30N4O9 — CID 6444212

IUPACbis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol
SMILESCc1cnc(NCCCN(C)C)c2c1[nH]c1ccc(O)cc12.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H22N4O.2C4H4O4/c1-11-10-19-17(18-7-4-8-21(2)3)15-13-9-12(22)5-6-14(13)20-16(11)15;2*5-3(6)1-2-4(7)8/h5-6,9-10,20,22H,4,7-8H2,1-3H3,(H,18,19);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyIXWODIBBQAQKKK-SPIKMXEPSA-N
MW530.53 g/mol
LogP2.52
Rot. Bonds9

About bis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol

bis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol (PubChem CID 6444212) has the molecular formula C25H30N4O9 and a molecular weight of 530.53 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol
PubChem CID6444212
Molecular FormulaC25H30N4O9
Molecular Weight530.53 g/mol
Exact Mass530.20
IUPAC Namebis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol
SMILESCc1cnc(NCCCN(C)C)c2c1[nH]c1ccc(O)cc12.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H22N4O.2C4H4O4/c1-11-10-19-17(18-7-4-8-21(2)3)15-13-9-12(22)5-6-14(13)20-16(11)15;2*5-3(6)1-2-4(7)8/h5-6,9-10,20,22H,4,7-8H2,1-3H3,(H,18,19);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyIXWODIBBQAQKKK-SPIKMXEPSA-N
XLogP2.52
TPSA213.38 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 52.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol?
The IUPAC name of bis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol (CID 6444212) is bis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol?
The canonical SMILES for bis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol is Cc1cnc(NCCCN(C)C)c2c1[nH]c1ccc(O)cc12.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol?
The InChIKey is IXWODIBBQAQKKK-SPIKMXEPSA-N. The full InChI is InChI=1S/C17H22N4O.2C4H4O4/c1-11-10-19-17(18-7-4-8-21(2)3)15-13-9-12(22)5-6-14(13)20-16(11)15;2*5-3(6)1-2-4(7)8/h5-6,9-10,20,22H,4,7-8H2,1-3H3,(H,18,19);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol?
bis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol has a molecular weight of 530.53 g/mol, XLogP of 2.52, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);1-[3-(dimethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol is sourced from PubChem (CID 6444212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).