3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide

C49H44N18O5 — CID 157147876

IUPAC3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide
SMILESCC(C(=O)Cc1ccccn1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.Cc1nccnc1-c1nc2c3cnn(C(C)(C(=O)NCC4(O)COC4)c4ccccc4)c3nc(N)n2n1
InChIInChI=1S/C25H20N8O2.C24H24N10O3/c1-25(16-8-3-2-4-9-16,20(34)14-17-10-5-6-12-27-17)33-23-18(15-28-33)22-29-21(19-11-7-13-35-19)31-32(22)24(26)30-23;1-14-17(27-9-8-26-14)18-30-19-16-10-29-34(20(16)31-22(25)33(19)32-18)23(2,15-6-4-3-5-7-15)21(35)28-11-24(36)12-37-13-24/h2-13,15H,14H2,1H3,(H2,26,30);3-10,36H,11-13H2,1-2H3,(H2,25,31)(H,28,35)
InChIKeyAKXJBEOZCGCNGV-UHFFFAOYSA-N
MW965.01 g/mol
LogP3.75
Rot. Bonds12

About 3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide

3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide (PubChem CID 157147876) has the molecular formula C49H44N18O5 and a molecular weight of 965.01 g/mol. Its IUPAC name is 3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide.

Molecular Properties

Compound Name3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide
PubChem CID157147876
Molecular FormulaC49H44N18O5
Molecular Weight965.01 g/mol
Exact Mass964.37
IUPAC Name3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide
SMILESCC(C(=O)Cc1ccccn1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.Cc1nccnc1-c1nc2c3cnn(C(C)(C(=O)NCC4(O)COC4)c4ccccc4)c3nc(N)n2n1
InChIInChI=1S/C25H20N8O2.C24H24N10O3/c1-25(16-8-3-2-4-9-16,20(34)14-17-10-5-6-12-27-17)33-23-18(15-28-33)22-29-21(19-11-7-13-35-19)31-32(22)24(26)30-23;1-14-17(27-9-8-26-14)18-30-19-16-10-29-34(20(16)31-22(25)33(19)32-18)23(2,15-6-4-3-5-7-15)21(35)28-11-24(36)12-37-13-24/h2-13,15H,14H2,1H3,(H2,26,30);3-10,36H,11-13H2,1-2H3,(H2,25,31)(H,28,35)
InChIKeyAKXJBEOZCGCNGV-UHFFFAOYSA-N
XLogP3.75
TPSA301.28 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.01
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide 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

[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-(4-pyridin-4-yl-piperazin-1-yl)-methanone
CID 44403141
US11472811, Example 142B
CID 155757773
5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide
CID 54583714
N-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]ethyl]-6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanamide
CID 54587624
US11472811, Example 116
CID 149747561
US11472811, Example 117B
CID 150107800
US11472811, Example 117
CID 150107801
US11472811, Example 119B
CID 151426026
US11472811, Example 119
CID 151426027
US11472811, Example 118B
CID 151807595
US11472811, Example 118
CID 151807596
US11472811, Example 141B
CID 155757749

Frequently Asked Questions

What is the IUPAC name of 3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide?
The IUPAC name of 3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide (CID 157147876) is 3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide.
What is the SMILES notation for 3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide?
The canonical SMILES for 3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide is CC(C(=O)Cc1ccccn1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.Cc1nccnc1-c1nc2c3cnn(C(C)(C(=O)NCC4(O)COC4)c4ccccc4)c3nc(N)n2n1.
What is the InChIKey of 3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide?
The InChIKey is AKXJBEOZCGCNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O2.C24H24N10O3/c1-25(16-8-3-2-4-9-16,20(34)14-17-10-5-6-12-27-17)33-23-18(15-28-33)22-29-21(19-11-7-13-35-19)31-32(22)24(26)30-23;1-14-17(27-9-8-26-14)18-30-19-16-10-29-34(20(16)31-22(25)33(19)32-18)23(2,15-6-4-3-5-7-15)21(35)28-11-24(36)12-37-13-24/h2-13,15H,14H2,1H3,(H2,26,30);3-10,36H,11-13H2,1-2H3,(H2,25,31)(H,28,35).
What are the key properties of 3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide?
3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide has a molecular weight of 965.01 g/mol, XLogP of 3.75, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-3-phenyl-1-pyridin-2-ylbutan-2-one;2-[7-amino-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-phenylpropanamide is sourced from PubChem (CID 157147876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).