propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C22H35N5O3 — CID 140684474

IUPACpropan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)C2CCC(C3CNN(CC#N)C3)CC21
InChIInChI=1S/C22H35N5O3/c1-14(2)30-22(29)26-12-15(3)27(21(28)16-4-5-16)19-7-6-17(10-20(19)26)18-11-24-25(13-18)9-8-23/h14-20,24H,4-7,9-13H2,1-3H3/t15-,17?,18?,19?,20?/m0/s1
InChIKeyVCTJSWQFMJNIKI-KEDVPNTESA-N
MW417.55 g/mol
LogP1.97
Rot. Bonds4

About propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684474) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684474
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Namepropan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)C2CCC(C3CNN(CC#N)C3)CC21
InChIInChI=1S/C22H35N5O3/c1-14(2)30-22(29)26-12-15(3)27(21(28)16-4-5-16)19-7-6-17(10-20(19)26)18-11-24-25(13-18)9-8-23/h14-20,24H,4-7,9-13H2,1-3H3/t15-,17?,18?,19?,20?/m0/s1
InChIKeyVCTJSWQFMJNIKI-KEDVPNTESA-N
XLogP1.97
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684474) is propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)C2CCC(C3CNN(CC#N)C3)CC21.
What is the InChIKey of propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is VCTJSWQFMJNIKI-KEDVPNTESA-N. The full InChI is InChI=1S/C22H35N5O3/c1-14(2)30-22(29)26-12-15(3)27(21(28)16-4-5-16)19-7-6-17(10-20(19)26)18-11-24-25(13-18)9-8-23/h14-20,24H,4-7,9-13H2,1-3H3/t15-,17?,18?,19?,20?/m0/s1.
What are the key properties of propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).