11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane

C30H40N4O3 — CID 176564690

IUPAC11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane
SMILESCCC12CCCCc3ccc4c(c3)C(CC4)NC(=O)c3cccc(c3)CN(C(=O)C1)C(N)=N2.CCOC
InChIInChI=1S/C27H32N4O2.C3H8O/c1-2-27-13-4-3-6-18-9-10-20-11-12-23(22(20)15-18)29-25(33)21-8-5-7-19(14-21)17-31(24(32)16-27)26(28)30-27;1-3-4-2/h5,7-10,14-15,23H,2-4,6,11-13,16-17H2,1H3,(H2,28,30)(H,29,33);3H2,1-2H3
InChIKeyUSNULIIQKUXPAN-UHFFFAOYSA-N
MW504.68 g/mol
LogP4.68
Rot. Bonds2

About 11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane

11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane (PubChem CID 176564690) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane.

Molecular Properties

Compound Name11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane
PubChem CID176564690
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Name11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane
SMILESCCC12CCCCc3ccc4c(c3)C(CC4)NC(=O)c3cccc(c3)CN(C(=O)C1)C(N)=N2.CCOC
InChIInChI=1S/C27H32N4O2.C3H8O/c1-2-27-13-4-3-6-18-9-10-20-11-12-23(22(20)15-18)29-25(33)21-8-5-7-19(14-21)17-31(24(32)16-27)26(28)30-27;1-3-4-2/h5,7-10,14-15,23H,2-4,6,11-13,16-17H2,1H3,(H2,28,30)(H,29,33);3H2,1-2H3
InChIKeyUSNULIIQKUXPAN-UHFFFAOYSA-N
XLogP4.68
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane with MolForge

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Related Compounds

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N-Benzyl-3-{[(2z,4s)-2-Imino-4-Methyl-6-Oxo-4-(Propan-2-Yl)tetrahydropyrimidin-1(2h)-Yl]methyl}benzamide
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3-[(R)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-phenylmethyl]-N-[(1S)-1-phenylethyl]benzamide
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3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-1-phenylethyl]benzamide
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3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane?
The IUPAC name of 11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane (CID 176564690) is 11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane.
What is the SMILES notation for 11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane?
The canonical SMILES for 11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane is CCC12CCCCc3ccc4c(c3)C(CC4)NC(=O)c3cccc(c3)CN(C(=O)C1)C(N)=N2.CCOC.
What is the InChIKey of 11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane?
The InChIKey is USNULIIQKUXPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2.C3H8O/c1-2-27-13-4-3-6-18-9-10-20-11-12-23(22(20)15-18)29-25(33)21-8-5-7-19(14-21)17-31(24(32)16-27)26(28)30-27;1-3-4-2/h5,7-10,14-15,23H,2-4,6,11-13,16-17H2,1H3,(H2,28,30)(H,29,33);3H2,1-2H3.
What are the key properties of 11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane?
11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane has a molecular weight of 504.68 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane is sourced from PubChem (CID 176564690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).