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

C30H29N9O3 — CID 146327727

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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one
SMILESCOc1cccc(N2CCN(C(=O)C(C)(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1
InChIInChI=1S/C30H29N9O3/c1-30(20-8-4-3-5-9-20,28(40)37-15-13-36(14-16-37)21-10-6-11-22(18-21)41-2)39-27-23(19-32-39)26-33-25(24-12-7-17-42-24)35-38(26)29(31)34-27/h3-12,17-19H,13-16H2,1-2H3,(H2,31,34)
InChIKeySOIOHCLYAMPIJP-UHFFFAOYSA-N
MW563.62 g/mol
LogP3.44
Rot. Bonds6

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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one

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 (PubChem CID 146327727) has the molecular formula C30H29N9O3 and a molecular weight of 563.62 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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one.

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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one
PubChem CID146327727
Molecular FormulaC30H29N9O3
Molecular Weight563.62 g/mol
Exact Mass563.24
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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one
SMILESCOc1cccc(N2CCN(C(=O)C(C)(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1
InChIInChI=1S/C30H29N9O3/c1-30(20-8-4-3-5-9-20,28(40)37-15-13-36(14-16-37)21-10-6-11-22(18-21)41-2)39-27-23(19-32-39)26-33-25(24-12-7-17-42-24)35-38(26)29(31)34-27/h3-12,17-19H,13-16H2,1-2H3,(H2,31,34)
InChIKeySOIOHCLYAMPIJP-UHFFFAOYSA-N
XLogP3.44
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
(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
(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-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide
CID 150672752
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-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperazin-1-yl]-2-phenylpropan-1-one;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-phenylpropanoic acid;tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]piperazine-1-carboxylate;methane;2-(4-methylpiperazin-1-yl)ethanol;1-methyl-4-[2-(4-piperazin-1-ylphenoxy)ethyl]piperazine
CID 159039669
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
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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 157022609
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

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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one?
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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one (CID 146327727) 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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one.
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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one?
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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one is COc1cccc(N2CCN(C(=O)C(C)(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1.
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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is SOIOHCLYAMPIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O3/c1-30(20-8-4-3-5-9-20,28(40)37-15-13-36(14-16-37)21-10-6-11-22(18-21)41-2)39-27-23(19-32-39)26-33-25(24-12-7-17-42-24)35-38(26)29(31)34-27/h3-12,17-19H,13-16H2,1-2H3,(H2,31,34).
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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one?
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 has a molecular weight of 563.62 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 11 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]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 146327727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).