2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine

C33H38N4S — CID 163995483

IUPAC2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine
SMILES[H]/N=C/C(CC)C1C=C(C2=CNCC2)N=C(C2=CC=C(N3C4C=CC=CC4C4C5=C(C=CC43)CCS5)CC2)C1
InChIInChI=1S/C33H38N4S/c1-2-21(19-34)25-17-28(36-29(18-25)24-13-15-35-20-24)22-7-10-26(11-8-22)37-30-6-4-3-5-27(30)32-31(37)12-9-23-14-16-38-33(23)32/h3-7,9-10,12,18-21,25,27,30-32,34-35H,2,8,11,13-17H2,1H3/b34-19+
InChIKeyUEHPLHKQZUKGNU-ALQBTCKLSA-N
MW522.76 g/mol
LogP6.86
Rot. Bonds6

About 2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine

2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine (PubChem CID 163995483) has the molecular formula C33H38N4S and a molecular weight of 522.76 g/mol. Its IUPAC name is 2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine.

Molecular Properties

Compound Name2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine
PubChem CID163995483
Molecular FormulaC33H38N4S
Molecular Weight522.76 g/mol
Exact Mass522.28
IUPAC Name2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine
SMILES[H]/N=C/C(CC)C1C=C(C2=CNCC2)N=C(C2=CC=C(N3C4C=CC=CC4C4C5=C(C=CC43)CCS5)CC2)C1
InChIInChI=1S/C33H38N4S/c1-2-21(19-34)25-17-28(36-29(18-25)24-13-15-35-20-24)22-7-10-26(11-8-22)37-30-6-4-3-5-27(30)32-31(37)12-9-23-14-16-38-33(23)32/h3-7,9-10,12,18-21,25,27,30-32,34-35H,2,8,11,13-17H2,1H3/b34-19+
InChIKeyUEHPLHKQZUKGNU-ALQBTCKLSA-N
XLogP6.86
TPSA51.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine 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

6-[9-(2,3,5a,6,7,9a-Hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole
CID 138613955
6-[9-(2,3,4,4a,5a,6,7,9a-Octahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-(cyclohexen-1-yl)-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole
CID 138625789
6-[4-[2-(3,4-Dihydropyridin-4-yl)-6-(1,2,3,4-tetrahydropyridin-4-yl)-1,2,5,6-tetrahydropyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-2,3,5a,7,8,10b-hexahydrothieno[3,2-c]carbazole
CID 163424818
7-Cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole
CID 163445924
6-[4-[2-(3,4-dihydro-2H-pyrrol-3-yl)-6-(2,3,4,5-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]cyclohexa-1,3-dien-1-yl]-2,3,4,5,5a,6a,10a,10b-octahydrothieno[3,2-c]carbazole
CID 163620376
6-[4-[6-(1,2-Dihydropyridin-4-yl)-4-(2,3,4,5-tetrahydropyridin-4-yl)-1,4-dihydropyrimidin-2-yl]cyclohexa-1,3-dien-1-yl]-2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazole
CID 163723989
7-Cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole
CID 163445925
6-[4-[2-(3,4-dihydro-2H-pyrrol-3-yl)-6-(2,3,4,5-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-2,3,4,5,5a,6a,10a,10b-octahydrothieno[3,2-c]carbazole
CID 163620377

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine?
The IUPAC name of 2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine (CID 163995483) is 2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine.
What is the SMILES notation for 2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine?
The canonical SMILES for 2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine is [H]/N=C/C(CC)C1C=C(C2=CNCC2)N=C(C2=CC=C(N3C4C=CC=CC4C4C5=C(C=CC43)CCS5)CC2)C1.
What is the InChIKey of 2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine?
The InChIKey is UEHPLHKQZUKGNU-ALQBTCKLSA-N. The full InChI is InChI=1S/C33H38N4S/c1-2-21(19-34)25-17-28(36-29(18-25)24-13-15-35-20-24)22-7-10-26(11-8-22)37-30-6-4-3-5-27(30)32-31(37)12-9-23-14-16-38-33(23)32/h3-7,9-10,12,18-21,25,27,30-32,34-35H,2,8,11,13-17H2,1H3/b34-19+.
What are the key properties of 2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine?
2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine has a molecular weight of 522.76 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,3,5a,6a,10a,10b-hexahydrothieno[3,2-c]carbazol-6-yl)cyclohexa-1,3-dien-1-yl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3,4-dihydropyridin-4-yl]butan-1-imine is sourced from PubChem (CID 163995483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).