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

C33H42N5S+ — CID 163620376

IUPAC6-[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
SMILESC1=CC2C3C4=C(CCS4)CCC3N(C3=CC=C(C4C=C(C5CC=NCC5)NC(C5CC=NC5)[NH2+]4)CC3)C2C=C1
InChIInChI=1S/C33H41N5S/c1-2-4-29-26(3-1)31-30(10-7-23-14-18-39-32(23)31)38(29)25-8-5-21(6-9-25)27-19-28(22-11-15-34-16-12-22)37-33(36-27)24-13-17-35-20-24/h1-5,8,15,17,19,22,24,26-27,29-31,33,36-37H,6-7,9-14,16,18,20H2/p+1
InChIKeyHNOZZMMKKFARGG-UHFFFAOYSA-O
MW540.80 g/mol
LogP4.50
Rot. Bonds4

About 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

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 (PubChem CID 163620376) has the molecular formula C33H42N5S+ and a molecular weight of 540.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID163620376
Molecular FormulaC33H42N5S+
Molecular Weight540.80 g/mol
Exact Mass540.32
IUPAC Name6-[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
SMILESC1=CC2C3C4=C(CCS4)CCC3N(C3=CC=C(C4C=C(C5CC=NCC5)NC(C5CC=NC5)[NH2+]4)CC3)C2C=C1
InChIInChI=1S/C33H41N5S/c1-2-4-29-26(3-1)31-30(10-7-23-14-18-39-32(23)31)38(29)25-8-5-21(6-9-25)27-19-28(22-11-15-34-16-12-22)37-33(36-27)24-13-17-35-20-24/h1-5,8,15,17,19,22,24,26-27,29-31,33,36-37H,6-7,9-14,16,18,20H2/p+1
InChIKeyHNOZZMMKKFARGG-UHFFFAOYSA-O
XLogP4.50
TPSA56.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.80
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

5-[4-(3,4,5a,6,9,9a-Hexahydrodibenzothiophen-2-yl)-6-(3-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-2,4-dien-1-yl-1,2,3,4,5a,6,7,7a,8,9,12a,12b-dodecahydroindolo[3,2-c]carbazol-12-yl)cyclohexa-1,5-dien-1-amine
CID 139304239
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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2C3C4=C(CCS4)CCC3N(C3=CC=C(C4C=C(C5CC=NCC5)NC(C5CC=NC5)[NH2+]4)CC3)C2C=C1.
What is the InChIKey of 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?
The InChIKey is HNOZZMMKKFARGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H41N5S/c1-2-4-29-26(3-1)31-30(10-7-23-14-18-39-32(23)31)38(29)25-8-5-21(6-9-25)27-19-28(22-11-15-34-16-12-22)37-33(36-27)24-13-17-35-20-24/h1-5,8,15,17,19,22,24,26-27,29-31,33,36-37H,6-7,9-14,16,18,20H2/p+1.
What are the key properties of 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?
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 has a molecular weight of 540.80 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163620376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).