(6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C21H23N7O2 — CID 71468825

IUPAC(6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccn3c(=O)c(C)c(C)nc13)C2=O
InChIInChI=1S/C21H23N7O2/c1-12-13(2)24-18-16(7-5-9-27(18)19(12)29)28-11-14-6-4-8-26(14)17-15(20(28)30)10-23-21(22-3)25-17/h5,7,9-10,14H,4,6,8,11H2,1-3H3,(H,22,23,25)/t14-/m0/s1
InChIKeyDXNPMCAFAXVODX-AWEZNQCLSA-N
MW405.46 g/mol
LogP1.77
Rot. Bonds2

About (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

(6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 71468825) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name(6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID71468825
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name(6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccn3c(=O)c(C)c(C)nc13)C2=O
InChIInChI=1S/C21H23N7O2/c1-12-13(2)24-18-16(7-5-9-27(18)19(12)29)28-11-14-6-4-8-26(14)17-15(20(28)30)10-23-21(22-3)25-17/h5,7,9-10,14H,4,6,8,11H2,1-3H3,(H,22,23,25)/t14-/m0/s1
InChIKeyDXNPMCAFAXVODX-AWEZNQCLSA-N
XLogP1.77
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-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)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 71468825) is (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-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)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccn3c(=O)c(C)c(C)nc13)C2=O.
What is the InChIKey of (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is DXNPMCAFAXVODX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-12-13(2)24-18-16(7-5-9-27(18)19(12)29)28-11-14-6-4-8-26(14)17-15(20(28)30)10-23-21(22-3)25-17/h5,7,9-10,14H,4,6,8,11H2,1-3H3,(H,22,23,25)/t14-/m0/s1.
What are the key properties of (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-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 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(methylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 71468825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).