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

C34H37N5S — CID 163723989

IUPAC6-[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
SMILESC1=CC2C3C4=C(C=CC3N(C3=CC=C(C5=NC(C6CC=NCC6)C=C(C6=CCNC=C6)N5)CC3)C2C=C1)CCS4
InChIInChI=1S/C34H37N5S/c1-2-4-30-27(3-1)32-31(10-7-24-15-20-40-33(24)32)39(30)26-8-5-25(6-9-26)34-37-28(22-11-16-35-17-12-22)21-29(38-34)23-13-18-36-19-14-23/h1-5,7-8,10-12,16,18,21,23,27,29-32,35H,6,9,13-15,17,19-20H2,(H,37,38)
InChIKeyKUAKUSBBUVFUED-UHFFFAOYSA-N
MW547.77 g/mol
LogP5.74
Rot. Bonds4

About 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

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 (PubChem CID 163723989) has the molecular formula C34H37N5S and a molecular weight of 547.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID163723989
Molecular FormulaC34H37N5S
Molecular Weight547.77 g/mol
Exact Mass547.28
IUPAC Name6-[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
SMILESC1=CC2C3C4=C(C=CC3N(C3=CC=C(C5=NC(C6CC=NCC6)C=C(C6=CCNC=C6)N5)CC3)C2C=C1)CCS4
InChIInChI=1S/C34H37N5S/c1-2-4-30-27(3-1)32-31(10-7-24-15-20-40-33(24)32)39(30)26-8-5-25(6-9-26)34-37-28(22-11-16-35-17-12-22)21-29(38-34)23-13-18-36-19-14-23/h1-5,7-8,10-12,16,18,21,23,27,29-32,35H,6,9,13-15,17,19-20H2,(H,37,38)
InChIKeyKUAKUSBBUVFUED-UHFFFAOYSA-N
XLogP5.74
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

5-[4-(1,2,4a,5a,6,9b-Hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine
CID 139304243
12-[4-(6-Cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole
CID 145097491
12-cyclohexa-1,3-dien-1-yl-10-[5-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-2H-1,3,5-triazin-2-yl)-3-(6-methylcyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-1,4b,6b,10a,11b,12a-hexahydro-[1]benzothiolo[2,3-a]carbazole
CID 146428685
4-[2-(4-Cyclohexa-1,3-dien-1-yl-6-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-4-[3-cyclohex-2-en-1-yl-5-(6-methylcyclohexen-1-yl)cyclohexen-1-yl]cyclohexen-1-yl]-11-cyclohex-3-en-1-yl-4a,6a,6b,7,10,10a,11a,12b-octahydro-[1]benzothiolo[3,2-b]carbazole
CID 156122610
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
11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole
CID 163589668
12-Cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole
CID 163811566
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
5-Cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole
CID 167149388
(11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole
CID 176527012
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2C3C4=C(C=CC3N(C3=CC=C(C5=NC(C6CC=NCC6)C=C(C6=CCNC=C6)N5)CC3)C2C=C1)CCS4.
What is the InChIKey of 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?
The InChIKey is KUAKUSBBUVFUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5S/c1-2-4-30-27(3-1)32-31(10-7-24-15-20-40-33(24)32)39(30)26-8-5-25(6-9-26)34-37-28(22-11-16-35-17-12-22)21-29(38-34)23-13-18-36-19-14-23/h1-5,7-8,10-12,16,18,21,23,27,29-32,35H,6,9,13-15,17,19-20H2,(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 547.77 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163723989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).