(Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene

C22H29N3O4S — CID 70528473

IUPAC(Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene
SMILESCCCN1C[C@H](CSC)C[C@@H]2c3cccc4n[nH]c(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H25N3S.C4H4O4/c1-3-7-21-10-12(11-22-2)8-14-13-5-4-6-15-18(13)16(20-19-15)9-17(14)21;5-3(6)1-2-4(7)8/h4-6,12,14,17H,3,7-11H2,1-2H3,(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,14-,17-;/m1./s1
InChIKeyPABRQIRUZNQOSQ-HWTWYRAJSA-N
MW431.56 g/mol
LogP3.38
Rot. Bonds6

About (Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene

(Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene (PubChem CID 70528473) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene
PubChem CID70528473
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name(Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene
SMILESCCCN1C[C@H](CSC)C[C@@H]2c3cccc4n[nH]c(c34)C[C@H]21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H25N3S.C4H4O4/c1-3-7-21-10-12(11-22-2)8-14-13-5-4-6-15-18(13)16(20-19-15)9-17(14)21;5-3(6)1-2-4(7)8/h4-6,12,14,17H,3,7-11H2,1-2H3,(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,14-,17-;/m1./s1
InChIKeyPABRQIRUZNQOSQ-HWTWYRAJSA-N
XLogP3.38
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,7R)-4-(methoxymethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene
CID 57047379
(9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 11392877
[(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol
CID 67885650
(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid
CID 87721956
1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one
CID 157352500
(2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 14488746
(6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57132459
tetrakis(1-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one)
CID 157393891
(6aR,10aR)-7-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57083627
(6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid
CID 70042103
[(6aS,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 69137115
N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide
CID 90758922

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene?
The IUPAC name of (Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene (CID 70528473) is (Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene.
What is the SMILES notation for (Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene?
The canonical SMILES for (Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene is CCCN1C[C@H](CSC)C[C@@H]2c3cccc4n[nH]c(c34)C[C@H]21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene?
The InChIKey is PABRQIRUZNQOSQ-HWTWYRAJSA-N. The full InChI is InChI=1S/C18H25N3S.C4H4O4/c1-3-7-21-10-12(11-22-2)8-14-13-5-4-6-15-18(13)16(20-19-15)9-17(14)21;5-3(6)1-2-4(7)8/h4-6,12,14,17H,3,7-11H2,1-2H3,(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,14-,17-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene?
(Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene has a molecular weight of 431.56 g/mol, XLogP of 3.38, 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;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene is sourced from PubChem (CID 70528473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).