(2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

C23H23N7O2 — CID 126700968

IUPAC(2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4nc(N)cnc4c1)n3CCCO2)C1CC1
InChIInChI=1S/C23H23N7O2/c24-19-11-26-16-8-13(4-5-15(16)28-19)23-29-17-9-14(27-20(22(25)31)12-2-3-12)10-18-21(17)30(23)6-1-7-32-18/h4-5,8-12,20,27H,1-3,6-7H2,(H2,24,28)(H2,25,31)/t20-/m0/s1
InChIKeyVEIHMYIJHCUERO-FQEVSTJZSA-N
MW429.48 g/mol
LogP2.69
Rot. Bonds5

About (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

(2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (PubChem CID 126700968) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
PubChem CID126700968
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name(2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4nc(N)cnc4c1)n3CCCO2)C1CC1
InChIInChI=1S/C23H23N7O2/c24-19-11-26-16-8-13(4-5-15(16)28-19)23-29-17-9-14(27-20(22(25)31)12-2-3-12)10-18-21(17)30(23)6-1-7-32-18/h4-5,8-12,20,27H,1-3,6-7H2,(H2,24,28)(H2,25,31)/t20-/m0/s1
InChIKeyVEIHMYIJHCUERO-FQEVSTJZSA-N
XLogP2.69
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The IUPAC name of (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (CID 126700968) is (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.
What is the SMILES notation for (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The canonical SMILES for (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is NC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4nc(N)cnc4c1)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The InChIKey is VEIHMYIJHCUERO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N7O2/c24-19-11-26-16-8-13(4-5-15(16)28-19)23-29-17-9-14(27-20(22(25)31)12-2-3-12)10-18-21(17)30(23)6-1-7-32-18/h4-5,8-12,20,27H,1-3,6-7H2,(H2,24,28)(H2,25,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
(2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide has a molecular weight of 429.48 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-aminoquinoxalin-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is sourced from PubChem (CID 126700968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).