2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide

C26H28N8O3 — CID 146186381

IUPAC2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide
SMILESCC(C(=O)NC1CCCC(O)CC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C26H28N8O3/c1-26(16-7-3-2-4-8-16,24(36)29-17-9-5-10-18(35)13-12-17)34-23-19(15-28-34)22-30-21(20-11-6-14-37-20)32-33(22)25(27)31-23/h2-4,6-8,11,14-15,17-18,35H,5,9-10,12-13H2,1H3,(H2,27,31)(H,29,36)
InChIKeyUEVXYIOKIGQYRS-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.89
Rot. Bonds5

About 2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide

2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide (PubChem CID 146186381) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide.

Molecular Properties

Compound Name2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide
PubChem CID146186381
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide
SMILESCC(C(=O)NC1CCCC(O)CC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C26H28N8O3/c1-26(16-7-3-2-4-8-16,24(36)29-17-9-5-10-18(35)13-12-17)34-23-19(15-28-34)22-30-21(20-11-6-14-37-20)32-33(22)25(27)31-23/h2-4,6-8,11,14-15,17-18,35H,5,9-10,12-13H2,1H3,(H2,27,31)(H,29,36)
InChIKeyUEVXYIOKIGQYRS-UHFFFAOYSA-N
XLogP2.89
TPSA149.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide with MolForge

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Related Compounds

2-[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]-N-(3-hydroxycyclohexyl)-2-phenylpropanamide
CID 150310784
2-[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]-N-[(1S,3R)-3-hydroxycyclohexyl]-2-phenylpropanamide
CID 150310785
2-[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]-N-[(3R)-oxan-3-yl]-2-phenylpropanamide
CID 155757753
2-[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]-N-[(1S,2R)-2-hydroxycyclohexyl]-2-phenylpropanamide
CID 151465576
tert-butyl (3S)-3-[[2-[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]-2-phenylpropanoyl]amino]piperidine-1-carboxylate
CID 146186312
(3R)-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]-1-(4-hydroxycyclohexyl)-3-phenylbutan-2-one
CID 158926303
3-[4-[2-[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]-2-phenylpropanoyl]piperazin-1-yl]-N-cyclohexylbenzamide
CID 146327766
2-[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]-2-(4-methoxyphenyl)propanoic acid
CID 146186389
2-[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]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylpropanamide
CID 151772486
2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 157022609
(2R)-2-[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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide
CID 151426026
4-[4-[2-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde
CID 146327745

Frequently Asked Questions

What is the IUPAC name of 2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide?
The IUPAC name of 2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide (CID 146186381) is 2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide.
What is the SMILES notation for 2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide?
The canonical SMILES for 2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide is CC(C(=O)NC1CCCC(O)CC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.
What is the InChIKey of 2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide?
The InChIKey is UEVXYIOKIGQYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-26(16-7-3-2-4-8-16,24(36)29-17-9-5-10-18(35)13-12-17)34-23-19(15-28-34)22-30-21(20-11-6-14-37-20)32-33(22)25(27)31-23/h2-4,6-8,11,14-15,17-18,35H,5,9-10,12-13H2,1H3,(H2,27,31)(H,29,36).
What are the key properties of 2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide?
2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide has a molecular weight of 500.56 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-N-(4-hydroxycycloheptyl)-2-phenylpropanamide is sourced from PubChem (CID 146186381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).