(6S)-13-(ethylamino)-8-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C21H23N7O2 — CID 90003940

IUPAC(6S)-13-(ethylamino)-8-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccn3c(=O)cc(C)nc13)C2=O
InChIInChI=1S/C21H23N7O2/c1-3-22-21-23-11-15-18(25-21)26-8-4-6-14(26)12-28(20(15)30)16-7-5-9-27-17(29)10-13(2)24-19(16)27/h5,7,9-11,14H,3-4,6,8,12H2,1-2H3,(H,22,23,25)/t14-/m0/s1
InChIKeyMXVMASBOGFSOCA-AWEZNQCLSA-N
MW405.46 g/mol
LogP1.85
Rot. Bonds3

About (6S)-13-(ethylamino)-8-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

(6S)-13-(ethylamino)-8-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 90003940) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (6S)-13-(ethylamino)-8-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-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-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID90003940
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name(6S)-13-(ethylamino)-8-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccn3c(=O)cc(C)nc13)C2=O
InChIInChI=1S/C21H23N7O2/c1-3-22-21-23-11-15-18(25-21)26-8-4-6-14(26)12-28(20(15)30)16-7-5-9-27-17(29)10-13(2)24-19(16)27/h5,7,9-11,14H,3-4,6,8,12H2,1-2H3,(H,22,23,25)/t14-/m0/s1
InChIKeyMXVMASBOGFSOCA-AWEZNQCLSA-N
XLogP1.85
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-13-(ethylamino)-8-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-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-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-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-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 90003940) is (6S)-13-(ethylamino)-8-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-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-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-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-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-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(c1cccn3c(=O)cc(C)nc13)C2=O.
What is the InChIKey of (6S)-13-(ethylamino)-8-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is MXVMASBOGFSOCA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-3-22-21-23-11-15-18(25-21)26-8-4-6-14(26)12-28(20(15)30)16-7-5-9-27-17(29)10-13(2)24-19(16)27/h5,7,9-11,14H,3-4,6,8,12H2,1-2H3,(H,22,23,25)/t14-/m0/s1.
What are the key properties of (6S)-13-(ethylamino)-8-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-13-(ethylamino)-8-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 405.46 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-(ethylamino)-8-(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 90003940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).