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

C25H35N7O — CID 67351350

IUPAC(6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(N3CCN(C(C)C)CC3)c1)C2=O
InChIInChI=1S/C25H35N7O/c1-4-26-25-27-16-22-23(28-25)31-10-6-9-21(31)17-32(24(22)33)20-8-5-7-19(15-20)30-13-11-29(12-14-30)18(2)3/h5,7-8,15-16,18,21H,4,6,9-14,17H2,1-3H3,(H,26,27,28)/t21-/m0/s1
InChIKeyTXXMLDNSGBIIGH-NRFANRHFSA-N
MW449.60 g/mol
LogP3.07
Rot. Bonds5

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

(6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 67351350) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is (6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name(6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID67351350
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC Name(6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(N3CCN(C(C)C)CC3)c1)C2=O
InChIInChI=1S/C25H35N7O/c1-4-26-25-27-16-22-23(28-25)31-10-6-9-21(31)17-32(24(22)33)20-8-5-7-19(15-20)30-13-11-29(12-14-30)18(2)3/h5,7-8,15-16,18,21H,4,6,9-14,17H2,1-3H3,(H,26,27,28)/t21-/m0/s1
InChIKeyTXXMLDNSGBIIGH-NRFANRHFSA-N
XLogP3.07
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-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 (6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-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 (6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 67351350) is (6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-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 (6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-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 (6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(N3CCN(C(C)C)CC3)c1)C2=O.
What is the InChIKey of (6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is TXXMLDNSGBIIGH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H35N7O/c1-4-26-25-27-16-22-23(28-25)31-10-6-9-21(31)17-32(24(22)33)20-8-5-7-19(15-20)30-13-11-29(12-14-30)18(2)3/h5,7-8,15-16,18,21H,4,6,9-14,17H2,1-3H3,(H,26,27,28)/t21-/m0/s1.
What are the key properties of (6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-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 449.60 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-(ethylamino)-8-[3-(4-propan-2-ylpiperazin-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 67351350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).