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

C22H21N3O5 — CID 6439908

IUPAC(Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-1-amine
SMILESCOc1ccc2[nH]c3c(C)c4ccnc(N)c4c(C)c3c2c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H17N3O.C4H4O4/c1-9-12-6-7-20-18(19)16(12)10(2)15-13-8-11(22-3)4-5-14(13)21-17(9)15;5-3(6)1-2-4(7)8/h4-8,21H,1-3H3,(H2,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCGZNCZIWZURJOQ-BTJKTKAUSA-N
MW407.43 g/mol
LogP3.79
Rot. Bonds3

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

(Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-1-amine (PubChem CID 6439908) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-1-amine
PubChem CID6439908
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-1-amine
SMILESCOc1ccc2[nH]c3c(C)c4ccnc(N)c4c(C)c3c2c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H17N3O.C4H4O4/c1-9-12-6-7-20-18(19)16(12)10(2)15-13-8-11(22-3)4-5-14(13)21-17(9)15;5-3(6)1-2-4(7)8/h4-8,21H,1-3H3,(H2,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCGZNCZIWZURJOQ-BTJKTKAUSA-N
XLogP3.79
TPSA138.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.79
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-6H-pyrido[4,3-b]carbazol-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-1-amine (CID 6439908) is (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-1-amine is COc1ccc2[nH]c3c(C)c4ccnc(N)c4c(C)c3c2c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-1-amine?
The InChIKey is CGZNCZIWZURJOQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H17N3O.C4H4O4/c1-9-12-6-7-20-18(19)16(12)10(2)15-13-8-11(22-3)4-5-14(13)21-17(9)15;5-3(6)1-2-4(7)8/h4-8,21H,1-3H3,(H2,19,20);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-6H-pyrido[4,3-b]carbazol-1-amine?
(Z)-but-2-enedioic acid;9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-1-amine has a molecular weight of 407.43 g/mol, XLogP of 3.79, 3 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-6H-pyrido[4,3-b]carbazol-1-amine is sourced from PubChem (CID 6439908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).