propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate

C26H35N3O4 — CID 146341171

IUPACpropan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESC=C1CC(c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(=O)C2CC2)CN1CC1COC1
InChIInChI=1S/C26H35N3O4/c1-16(2)33-26(31)28-11-18(4)29(25(30)20-5-6-20)23-8-7-21(10-24(23)28)22-9-17(3)27(13-22)12-19-14-32-15-19/h7-8,10,16,18-20,22H,3,5-6,9,11-15H2,1-2,4H3/t18-,22?/m0/s1
InChIKeyYNVLDIXXFOYXBG-HXBUSHRASA-N
MW453.58 g/mol
LogP4.13
Rot. Bonds5

About propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 146341171) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID146341171
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Namepropan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESC=C1CC(c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(=O)C2CC2)CN1CC1COC1
InChIInChI=1S/C26H35N3O4/c1-16(2)33-26(31)28-11-18(4)29(25(30)20-5-6-20)23-8-7-21(10-24(23)28)22-9-17(3)27(13-22)12-19-14-32-15-19/h7-8,10,16,18-20,22H,3,5-6,9,11-15H2,1-2,4H3/t18-,22?/m0/s1
InChIKeyYNVLDIXXFOYXBG-HXBUSHRASA-N
XLogP4.13
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 146341171) is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate is C=C1CC(c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(=O)C2CC2)CN1CC1COC1.
What is the InChIKey of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is YNVLDIXXFOYXBG-HXBUSHRASA-N. The full InChI is InChI=1S/C26H35N3O4/c1-16(2)33-26(31)28-11-18(4)29(25(30)20-5-6-20)23-8-7-21(10-24(23)28)22-9-17(3)27(13-22)12-19-14-32-15-19/h7-8,10,16,18-20,22H,3,5-6,9,11-15H2,1-2,4H3/t18-,22?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 146341171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).