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

C36H38N10O3 — CID 146327766

IUPAC3-[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
SMILESCC(C(=O)N1CCN(c2cccc(C(=O)NC3CCCCC3)c2)CC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C36H38N10O3/c1-36(25-11-4-2-5-12-25,46-32-28(23-38-46)31-40-30(29-16-9-21-49-29)42-45(31)35(37)41-32)34(48)44-19-17-43(18-20-44)27-15-8-10-24(22-27)33(47)39-26-13-6-3-7-14-26/h2,4-5,8-12,15-16,21-23,26H,3,6-7,13-14,17-20H2,1H3,(H2,37,41)(H,39,47)
InChIKeyDLAVZNFBCKMIJJ-UHFFFAOYSA-N
MW658.77 g/mol
LogP4.49
Rot. Bonds7

About 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

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 (PubChem CID 146327766) has the molecular formula C36H38N10O3 and a molecular weight of 658.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID146327766
Molecular FormulaC36H38N10O3
Molecular Weight658.77 g/mol
Exact Mass658.31
IUPAC Name3-[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
SMILESCC(C(=O)N1CCN(c2cccc(C(=O)NC3CCCCC3)c2)CC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C36H38N10O3/c1-36(25-11-4-2-5-12-25,46-32-28(23-38-46)31-40-30(29-16-9-21-49-29)42-45(31)35(37)41-32)34(48)44-19-17-43(18-20-44)27-15-8-10-24(22-27)33(47)39-26-13-6-3-7-14-26/h2,4-5,8-12,15-16,21-23,26H,3,6-7,13-14,17-20H2,1H3,(H2,37,41)(H,39,47)
InChIKeyDLAVZNFBCKMIJJ-UHFFFAOYSA-N
XLogP4.49
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 146327727
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
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
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
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
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
tert-butyl 4-[5-[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]-4-oxo-5-phenylhexyl]piperazine-1-carboxylate
CID 159643499
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
(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
methyl 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-(2-methoxyphenyl)propanoate
CID 146327768

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)N1CCN(c2cccc(C(=O)NC3CCCCC3)c2)CC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.
What is the InChIKey of 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?
The InChIKey is DLAVZNFBCKMIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N10O3/c1-36(25-11-4-2-5-12-25,46-32-28(23-38-46)31-40-30(29-16-9-21-49-29)42-45(31)35(37)41-32)34(48)44-19-17-43(18-20-44)27-15-8-10-24(22-27)33(47)39-26-13-6-3-7-14-26/h2,4-5,8-12,15-16,21-23,26H,3,6-7,13-14,17-20H2,1H3,(H2,37,41)(H,39,47).
What are the key properties of 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?
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 has a molecular weight of 658.77 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146327766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).