(6S)-8-(2,3-dimethyl-4-oxoquinazolin-5-yl)-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C22H25N7O2 — CID 90003867

IUPAC(6S)-8-(2,3-dimethyl-4-oxoquinazolin-5-yl)-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3nc(C)n(C)c(=O)c13)C2=O
InChIInChI=1S/C22H25N7O2/c1-4-23-22-24-11-15-19(26-22)28-10-6-7-14(28)12-29(20(15)30)17-9-5-8-16-18(17)21(31)27(3)13(2)25-16/h5,8-9,11,14H,4,6-7,10,12H2,1-3H3,(H,23,24,26)/t14-/m0/s1
InChIKeyCMBMCPAYQWUIIM-AWEZNQCLSA-N
MW419.49 g/mol
LogP2.09
Rot. Bonds3

About (6S)-8-(2,3-dimethyl-4-oxoquinazolin-5-yl)-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

(6S)-8-(2,3-dimethyl-4-oxoquinazolin-5-yl)-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 90003867) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (6S)-8-(2,3-dimethyl-4-oxoquinazolin-5-yl)-13-(ethylamino)-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-oxoquinazolin-5-yl)-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID90003867
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name(6S)-8-(2,3-dimethyl-4-oxoquinazolin-5-yl)-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3nc(C)n(C)c(=O)c13)C2=O
InChIInChI=1S/C22H25N7O2/c1-4-23-22-24-11-15-19(26-22)28-10-6-7-14(28)12-29(20(15)30)17-9-5-8-16-18(17)21(31)27(3)13(2)25-16/h5,8-9,11,14H,4,6-7,10,12H2,1-3H3,(H,23,24,26)/t14-/m0/s1
InChIKeyCMBMCPAYQWUIIM-AWEZNQCLSA-N
XLogP2.09
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-8-(2,3-dimethyl-4-oxoquinazolin-5-yl)-13-(ethylamino)-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-oxoquinazolin-5-yl)-13-(ethylamino)-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-oxoquinazolin-5-yl)-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 90003867) is (6S)-8-(2,3-dimethyl-4-oxoquinazolin-5-yl)-13-(ethylamino)-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-oxoquinazolin-5-yl)-13-(ethylamino)-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-oxoquinazolin-5-yl)-13-(ethylamino)-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(c1cccc3nc(C)n(C)c(=O)c13)C2=O.
What is the InChIKey of (6S)-8-(2,3-dimethyl-4-oxoquinazolin-5-yl)-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is CMBMCPAYQWUIIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-4-23-22-24-11-15-19(26-22)28-10-6-7-14(28)12-29(20(15)30)17-9-5-8-16-18(17)21(31)27(3)13(2)25-16/h5,8-9,11,14H,4,6-7,10,12H2,1-3H3,(H,23,24,26)/t14-/m0/s1.
What are the key properties of (6S)-8-(2,3-dimethyl-4-oxoquinazolin-5-yl)-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-8-(2,3-dimethyl-4-oxoquinazolin-5-yl)-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 419.49 g/mol, XLogP of 2.09, 3 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-oxoquinazolin-5-yl)-13-(ethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 90003867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).