cyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C25H29N3O3 — CID 139393744

IUPACcyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCC2CC2)c2cc(C3=C(N)CC=CC=C3)ccc2N1C(=O)C1CC1
InChIInChI=1S/C25H29N3O3/c1-16-14-27(25(30)31-15-17-7-8-17)23-13-19(20-5-3-2-4-6-21(20)26)11-12-22(23)28(16)24(29)18-9-10-18/h2-5,11-13,16-18H,6-10,14-15,26H2,1H3/t16-/m0/s1
InChIKeyQKPSIZYVEXOSSF-INIZCTEOSA-N
MW419.53 g/mol
LogP4.37
Rot. Bonds4

About cyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

cyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 139393744) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is cyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID139393744
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Namecyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCC2CC2)c2cc(C3=C(N)CC=CC=C3)ccc2N1C(=O)C1CC1
InChIInChI=1S/C25H29N3O3/c1-16-14-27(25(30)31-15-17-7-8-17)23-13-19(20-5-3-2-4-6-21(20)26)11-12-22(23)28(16)24(29)18-9-10-18/h2-5,11-13,16-18H,6-10,14-15,26H2,1H3/t16-/m0/s1
InChIKeyQKPSIZYVEXOSSF-INIZCTEOSA-N
XLogP4.37
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of cyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 139393744) is cyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for cyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for cyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is C[C@H]1CN(C(=O)OCC2CC2)c2cc(C3=C(N)CC=CC=C3)ccc2N1C(=O)C1CC1.
What is the InChIKey of cyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is QKPSIZYVEXOSSF-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16-14-27(25(30)31-15-17-7-8-17)23-13-19(20-5-3-2-4-6-21(20)26)11-12-22(23)28(16)24(29)18-9-10-18/h2-5,11-13,16-18H,6-10,14-15,26H2,1H3/t16-/m0/s1.
What are the key properties of cyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
cyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl (3S)-7-(2-aminocyclohepta-1,4,6-trien-1-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 139393744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).