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

C21H23N7O2 — CID 71468951

IUPAC(6S)-13-(ethylamino)-8-(3-methyl-4-oxoquinazolin-5-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(c1cccc3ncn(C)c(=O)c13)C2=O
InChIInChI=1S/C21H23N7O2/c1-3-22-21-23-10-14-18(25-21)27-9-5-6-13(27)11-28(19(14)29)16-8-4-7-15-17(16)20(30)26(2)12-24-15/h4,7-8,10,12-13H,3,5-6,9,11H2,1-2H3,(H,22,23,25)/t13-/m0/s1
InChIKeyYFKCKVDBQYBDOS-ZDUSSCGKSA-N
MW405.46 g/mol
LogP1.78
Rot. Bonds3

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

(6S)-13-(ethylamino)-8-(3-methyl-4-oxoquinazolin-5-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 71468951) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (6S)-13-(ethylamino)-8-(3-methyl-4-oxoquinazolin-5-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-(3-methyl-4-oxoquinazolin-5-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID71468951
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name(6S)-13-(ethylamino)-8-(3-methyl-4-oxoquinazolin-5-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(c1cccc3ncn(C)c(=O)c13)C2=O
InChIInChI=1S/C21H23N7O2/c1-3-22-21-23-10-14-18(25-21)27-9-5-6-13(27)11-28(19(14)29)16-8-4-7-15-17(16)20(30)26(2)12-24-15/h4,7-8,10,12-13H,3,5-6,9,11H2,1-2H3,(H,22,23,25)/t13-/m0/s1
InChIKeyYFKCKVDBQYBDOS-ZDUSSCGKSA-N
XLogP1.78
TPSA96.25 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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-13-(ethylamino)-8-(3-methyl-4-oxoquinazolin-5-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-(3-methyl-4-oxoquinazolin-5-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-(3-methyl-4-oxoquinazolin-5-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 71468951) is (6S)-13-(ethylamino)-8-(3-methyl-4-oxoquinazolin-5-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-(3-methyl-4-oxoquinazolin-5-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-(3-methyl-4-oxoquinazolin-5-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(c1cccc3ncn(C)c(=O)c13)C2=O.
What is the InChIKey of (6S)-13-(ethylamino)-8-(3-methyl-4-oxoquinazolin-5-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is YFKCKVDBQYBDOS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-3-22-21-23-10-14-18(25-21)27-9-5-6-13(27)11-28(19(14)29)16-8-4-7-15-17(16)20(30)26(2)12-24-15/h4,7-8,10,12-13H,3,5-6,9,11H2,1-2H3,(H,22,23,25)/t13-/m0/s1.
What are the key properties of (6S)-13-(ethylamino)-8-(3-methyl-4-oxoquinazolin-5-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-13-(ethylamino)-8-(3-methyl-4-oxoquinazolin-5-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 1.78, 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-(3-methyl-4-oxoquinazolin-5-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 71468951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).