(Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine

C25H27N3O5 — CID 6439910

IUPAC(Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine
SMILESCCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H23N3O.C4H4O4/c1-5-9-22-21-19-13(3)18-16-11-14(25-4)6-7-17(16)24-20(18)12(2)15(19)8-10-23-21;5-3(6)1-2-4(7)8/h6-8,10-11,24H,5,9H2,1-4H3,(H,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZOSBVKBQIAFUFG-BTJKTKAUSA-N
MW449.51 g/mol
LogP5.03
Rot. Bonds6

About (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine

(Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine (PubChem CID 6439910) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine
PubChem CID6439910
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine
SMILESCCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H23N3O.C4H4O4/c1-5-9-22-21-19-13(3)18-16-11-14(25-4)6-7-17(16)24-20(18)12(2)15(19)8-10-23-21;5-3(6)1-2-4(7)8/h6-8,10-11,24H,5,9H2,1-4H3,(H,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZOSBVKBQIAFUFG-BTJKTKAUSA-N
XLogP5.03
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.03
H-Bond Donors ≤ 54
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-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine (CID 6439910) is (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine is CCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine?
The InChIKey is ZOSBVKBQIAFUFG-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H23N3O.C4H4O4/c1-5-9-22-21-19-13(3)18-16-11-14(25-4)6-7-17(16)24-20(18)12(2)15(19)8-10-23-21;5-3(6)1-2-4(7)8/h6-8,10-11,24H,5,9H2,1-4H3,(H,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine?
(Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine has a molecular weight of 449.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-N-propyl-6H-pyrido[4,3-b]carbazol-1-amine is sourced from PubChem (CID 6439910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).