13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C25H33N7O2 — CID 77271503

IUPAC13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCCC1CN(c1cccc(N3CCN(C(=O)CC)CC3)c1)C2=O
InChIInChI=1S/C25H33N7O2/c1-3-22(33)30-13-11-29(12-14-30)18-7-5-8-19(15-18)32-17-20-9-6-10-31(20)23-21(24(32)34)16-27-25(28-23)26-4-2/h5,7-8,15-16,20H,3-4,6,9-14,17H2,1-2H3,(H,26,27,28)
InChIKeyXSMACKFTZZOEAB-UHFFFAOYSA-N
MW463.59 g/mol
LogP2.60
Rot. Bonds5

About 13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 77271503) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID77271503
Molecular FormulaC25H33N7O2
Molecular Weight463.59 g/mol
Exact Mass463.27
IUPAC Name13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCCC1CN(c1cccc(N3CCN(C(=O)CC)CC3)c1)C2=O
InChIInChI=1S/C25H33N7O2/c1-3-22(33)30-13-11-29(12-14-30)18-7-5-8-19(15-18)32-17-20-9-6-10-31(20)23-21(24(32)34)16-27-25(28-23)26-4-2/h5,7-8,15-16,20H,3-4,6,9-14,17H2,1-2H3,(H,26,27,28)
InChIKeyXSMACKFTZZOEAB-UHFFFAOYSA-N
XLogP2.60
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of 13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 77271503) is 13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for 13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for 13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CCNc1ncc2c(n1)N1CCCC1CN(c1cccc(N3CCN(C(=O)CC)CC3)c1)C2=O.
What is the InChIKey of 13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is XSMACKFTZZOEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-3-22(33)30-13-11-29(12-14-30)18-7-5-8-19(15-18)32-17-20-9-6-10-31(20)23-21(24(32)34)16-27-25(28-23)26-4-2/h5,7-8,15-16,20H,3-4,6,9-14,17H2,1-2H3,(H,26,27,28).
What are the key properties of 13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 463.59 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(ethylamino)-8-[3-(4-propanoylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 77271503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).