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

C31H37N9O4 — CID 159643499

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(CCCC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4ccco4)nc32)CC1
InChIInChI=1S/C31H37N9O4/c1-30(2,3)44-29(42)38-17-15-37(16-18-38)14-8-13-24(41)31(4,21-10-6-5-7-11-21)40-27-22(20-33-40)26-34-25(23-12-9-19-43-23)36-39(26)28(32)35-27/h5-7,9-12,19-20H,8,13-18H2,1-4H3,(H2,32,35)
InChIKeyLIBXPNLTQLXWCZ-UHFFFAOYSA-N
MW599.70 g/mol
LogP3.98
Rot. Bonds8

About 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

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 (PubChem CID 159643499) has the molecular formula C31H37N9O4 and a molecular weight of 599.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159643499
Molecular FormulaC31H37N9O4
Molecular Weight599.70 g/mol
Exact Mass599.30
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(CCCC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4ccco4)nc32)CC1
InChIInChI=1S/C31H37N9O4/c1-30(2,3)44-29(42)38-17-15-37(16-18-38)14-8-13-24(41)31(4,21-10-6-5-7-11-21)40-27-22(20-33-40)26-34-25(23-12-9-19-43-23)36-39(26)28(32)35-27/h5-7,9-12,19-20H,8,13-18H2,1-4H3,(H2,32,35)
InChIKeyLIBXPNLTQLXWCZ-UHFFFAOYSA-N
XLogP3.98
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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]-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-[(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-(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-(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(CCCC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4ccco4)nc32)CC1.
What is the InChIKey of 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?
The InChIKey is LIBXPNLTQLXWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O4/c1-30(2,3)44-29(42)38-17-15-37(16-18-38)14-8-13-24(41)31(4,21-10-6-5-7-11-21)40-27-22(20-33-40)26-34-25(23-12-9-19-43-23)36-39(26)28(32)35-27/h5-7,9-12,19-20H,8,13-18H2,1-4H3,(H2,32,35).
What are the key properties of 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?
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 has a molecular weight of 599.70 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159643499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).