5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine

C95H94FN19O4S2 — CID 159909098

IUPAC5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine
SMILESC1=CC2NN=CC2C2=C1NC(c1cncnc1)C1=C2CCCC1.C=Cc1[nH]ncc1-c1cnc(-c2ccc(O)c(C(=O)O)c2)cc1CCCC.Nc1ncc(/C(=N/C2=CC3C=NNC3C=C2)C2=CCCCC2)s1.Nc1ncc(/C(=N/c2ccc3[nH]ccc3c2)C2=CCCCC2)s1.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1F
InChIInChI=1S/C21H17FN2O.C21H21N3O3.C18H19N5.C18H18N4S.C17H19N5S/c22-16-11-12(5-8-19(16)25)21-14-4-2-1-3-13(14)20-15-9-10-23-17(15)6-7-18(20)24-21;1-3-5-6-13-10-19(14-7-8-20(25)15(9-14)21(26)27)22-11-16(13)17-12-23-24-18(17)4-2;1-2-4-13-12(3-1)17-14-9-21-23-15(14)5-6-16(17)22-18(13)11-7-19-10-20-8-11;19-18-21-11-16(23-18)17(12-4-2-1-3-5-12)22-14-6-7-15-13(10-14)8-9-20-15;18-17-19-10-15(23-17)16(11-4-2-1-3-5-11)21-13-6-7-14-12(8-13)9-20-22-14/h5-11,24-25H,1-4H2;4,7-12,25H,2-3,5-6H2,1H3,(H,23,24)(H,26,27);5-10,14-15,18,22-23H,1-4H2;4,6-11,20H,1-3,5H2,(H2,19,21);4,6-10,12,14,22H,1-3,5H2,(H2,18,19)/b;;;22-17+;21-16+
InChIKeyQJHZVLFJWWAXJB-XYDYZEDYSA-N
MW1649.06 g/mol
LogP19.89
Rot. Bonds15

About 5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine

5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine (PubChem CID 159909098) has the molecular formula C95H94FN19O4S2 and a molecular weight of 1649.06 g/mol. Its IUPAC name is 5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine.

Molecular Properties

Compound Name5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine
PubChem CID159909098
Molecular FormulaC95H94FN19O4S2
Molecular Weight1649.06 g/mol
Exact Mass1647.72
IUPAC Name5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine
SMILESC1=CC2NN=CC2C2=C1NC(c1cncnc1)C1=C2CCCC1.C=Cc1[nH]ncc1-c1cnc(-c2ccc(O)c(C(=O)O)c2)cc1CCCC.Nc1ncc(/C(=N/C2=CC3C=NNC3C=C2)C2=CCCCC2)s1.Nc1ncc(/C(=N/c2ccc3[nH]ccc3c2)C2=CCCCC2)s1.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1F
InChIInChI=1S/C21H17FN2O.C21H21N3O3.C18H19N5.C18H18N4S.C17H19N5S/c22-16-11-12(5-8-19(16)25)21-14-4-2-1-3-13(14)20-15-9-10-23-17(15)6-7-18(20)24-21;1-3-5-6-13-10-19(14-7-8-20(25)15(9-14)21(26)27)22-11-16(13)17-12-23-24-18(17)4-2;1-2-4-13-12(3-1)17-14-9-21-23-15(14)5-6-16(17)22-18(13)11-7-19-10-20-8-11;19-18-21-11-16(23-18)17(12-4-2-1-3-5-12)22-14-6-7-15-13(10-14)8-9-20-15;18-17-19-10-15(23-17)16(11-4-2-1-3-5-11)21-13-6-7-14-12(8-13)9-20-22-14/h5-11,24-25H,1-4H2;4,7-12,25H,2-3,5-6H2,1H3,(H,23,24)(H,26,27);5-10,14-15,18,22-23H,1-4H2;4,6-11,20H,1-3,5H2,(H2,19,21);4,6-10,12,14,22H,1-3,5H2,(H2,18,19)/b;;;22-17+;21-16+
InChIKeyQJHZVLFJWWAXJB-XYDYZEDYSA-N
XLogP19.89
TPSA352.93 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001649.06
LogP ≤ 519.89
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine with MolForge

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Related Compounds

2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;2-hydroxy-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzoic acid;7-pyrimidin-5-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,3-thiazol-2-amine;4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)aniline;5-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)-1,3-thiazol-2-amine
CID 157365611

Frequently Asked Questions

What is the IUPAC name of 5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine?
The IUPAC name of 5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine (CID 159909098) is 5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine.
What is the SMILES notation for 5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine?
The canonical SMILES for 5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine is C1=CC2NN=CC2C2=C1NC(c1cncnc1)C1=C2CCCC1.C=Cc1[nH]ncc1-c1cnc(-c2ccc(O)c(C(=O)O)c2)cc1CCCC.Nc1ncc(/C(=N/C2=CC3C=NNC3C=C2)C2=CCCCC2)s1.Nc1ncc(/C(=N/c2ccc3[nH]ccc3c2)C2=CCCCC2)s1.Oc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1F.
What is the InChIKey of 5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine?
The InChIKey is QJHZVLFJWWAXJB-XYDYZEDYSA-N. The full InChI is InChI=1S/C21H17FN2O.C21H21N3O3.C18H19N5.C18H18N4S.C17H19N5S/c22-16-11-12(5-8-19(16)25)21-14-4-2-1-3-13(14)20-15-9-10-23-17(15)6-7-18(20)24-21;1-3-5-6-13-10-19(14-7-8-20(25)15(9-14)21(26)27)22-11-16(13)17-12-23-24-18(17)4-2;1-2-4-13-12(3-1)17-14-9-21-23-15(14)5-6-16(17)22-18(13)11-7-19-10-20-8-11;19-18-21-11-16(23-18)17(12-4-2-1-3-5-12)22-14-6-7-15-13(10-14)8-9-20-15;18-17-19-10-15(23-17)16(11-4-2-1-3-5-11)21-13-6-7-14-12(8-13)9-20-22-14/h5-11,24-25H,1-4H2;4,7-12,25H,2-3,5-6H2,1H3,(H,23,24)(H,26,27);5-10,14-15,18,22-23H,1-4H2;4,6-11,20H,1-3,5H2,(H2,19,21);4,6-10,12,14,22H,1-3,5H2,(H2,18,19)/b;;;22-17+;21-16+.
What are the key properties of 5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine?
5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine has a molecular weight of 1649.06 g/mol, XLogP of 19.89, 15 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(3a,7a-dihydro-1H-indazol-5-yl)-C-(cyclohexen-1-yl)carbonimidoyl]-1,3-thiazol-2-amine;5-[4-butyl-5-(5-ethenyl-1H-pyrazol-4-yl)-2-pyridinyl]-2-hydroxybenzoic acid;5-[C-(cyclohexen-1-yl)-N-(1H-indol-5-yl)carbonimidoyl]-1,3-thiazol-2-amine;2-fluoro-4-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)phenol;7-pyrimidin-5-yl-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine is sourced from PubChem (CID 159909098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).