(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide

C29H36N6O4 — CID 90267794

IUPAC(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide
SMILESC[C@H]1CCC[C@@H](C[C@H](C)n2c(=O)c(/C(=N/OCC(N)=O)C(N)=O)nc3ccccc32)N1C=C1C2CC1C21CC1
InChIInChI=1S/C29H36N6O4/c1-16-6-5-7-18(34(16)14-19-20-13-21(19)29(20)10-11-29)12-17(2)35-23-9-4-3-8-22(23)32-26(28(35)38)25(27(31)37)33-39-15-24(30)36/h3-4,8-9,14,16-18,20-21H,5-7,10-13,15H2,1-2H3,(H2,30,36)(H2,31,37)/b19-14?,33-25-/t16-,17-,18-,20?,21?/m0/s1
InChIKeySVXLYOMNBGLFIA-OAXSYXCJSA-N
MW532.65 g/mol
LogP2.60
Rot. Bonds9

About (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide

(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide (PubChem CID 90267794) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide.

Molecular Properties

Compound Name(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide
PubChem CID90267794
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide
SMILESC[C@H]1CCC[C@@H](C[C@H](C)n2c(=O)c(/C(=N/OCC(N)=O)C(N)=O)nc3ccccc32)N1C=C1C2CC1C21CC1
InChIInChI=1S/C29H36N6O4/c1-16-6-5-7-18(34(16)14-19-20-13-21(19)29(20)10-11-29)12-17(2)35-23-9-4-3-8-22(23)32-26(28(35)38)25(27(31)37)33-39-15-24(30)36/h3-4,8-9,14,16-18,20-21H,5-7,10-13,15H2,1-2H3,(H2,30,36)(H2,31,37)/b19-14?,33-25-/t16-,17-,18-,20?,21?/m0/s1
InChIKeySVXLYOMNBGLFIA-OAXSYXCJSA-N
XLogP2.60
TPSA145.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide?
The IUPAC name of (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide (CID 90267794) is (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide.
What is the SMILES notation for (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide?
The canonical SMILES for (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide is C[C@H]1CCC[C@@H](C[C@H](C)n2c(=O)c(/C(=N/OCC(N)=O)C(N)=O)nc3ccccc32)N1C=C1C2CC1C21CC1.
What is the InChIKey of (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide?
The InChIKey is SVXLYOMNBGLFIA-OAXSYXCJSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-16-6-5-7-18(34(16)14-19-20-13-21(19)29(20)10-11-29)12-17(2)35-23-9-4-3-8-22(23)32-26(28(35)38)25(27(31)37)33-39-15-24(30)36/h3-4,8-9,14,16-18,20-21H,5-7,10-13,15H2,1-2H3,(H2,30,36)(H2,31,37)/b19-14?,33-25-/t16-,17-,18-,20?,21?/m0/s1.
What are the key properties of (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide?
(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide has a molecular weight of 532.65 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide is sourced from PubChem (CID 90267794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).