trans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C22H25N7O3 — CID 155478615

IUPACtrans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCC(C)[C@H]1COC(=O)N1c1cc(N)c2nnc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)cc2c1
InChIInChI=1S/C22H25N7O3/c1-11(2)18-10-32-22(31)29(18)14-4-12-5-19(26-27-20(12)17(23)6-14)25-21(30)16-7-15(16)13-8-24-28(3)9-13/h4-6,8-9,11,15-16,18H,7,10,23H2,1-3H3,(H,25,26,30)/t15-,16+,18-/m1/s1
InChIKeyAZGNGUOBPSRTFT-SOLBZPMBSA-N
MW435.49 g/mol
LogP2.67
Rot. Bonds5

About trans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 155478615) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID155478615
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Nametrans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCC(C)[C@H]1COC(=O)N1c1cc(N)c2nnc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)cc2c1
InChIInChI=1S/C22H25N7O3/c1-11(2)18-10-32-22(31)29(18)14-4-12-5-19(26-27-20(12)17(23)6-14)25-21(30)16-7-15(16)13-8-24-28(3)9-13/h4-6,8-9,11,15-16,18H,7,10,23H2,1-3H3,(H,25,26,30)/t15-,16+,18-/m1/s1
InChIKeyAZGNGUOBPSRTFT-SOLBZPMBSA-N
XLogP2.67
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 155478615) is trans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is CC(C)[C@H]1COC(=O)N1c1cc(N)c2nnc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)cc2c1.
What is the InChIKey of trans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is AZGNGUOBPSRTFT-SOLBZPMBSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-11(2)18-10-32-22(31)29(18)14-4-12-5-19(26-27-20(12)17(23)6-14)25-21(30)16-7-15(16)13-8-24-28(3)9-13/h4-6,8-9,11,15-16,18H,7,10,23H2,1-3H3,(H,25,26,30)/t15-,16+,18-/m1/s1.
What are the key properties of trans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[8-amino-6-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]cinnolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 155478615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).