ethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate

C26H30BrN5O6 — CID 135318529

IUPACethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate
SMILESC=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)cc1C(=O)OCC
InChIInChI=1S/C26H30BrN5O6/c1-5-9-37-14-16-7-8-21(27)28-23(16)29-24(35)19-11-26(4)12-20(26)32(19)22(34)13-31-18(25(36)38-6-2)10-17(30-31)15(3)33/h5,7-8,10,19-20H,1,6,9,11-14H2,2-4H3,(H,28,29,35)/t19-,20+,26-/m0/s1
InChIKeyLAVNIAKRXGFXTC-UNVFRBQDSA-N
MW588.46 g/mol
LogP3.14
Rot. Bonds11

About ethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate

ethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate (PubChem CID 135318529) has the molecular formula C26H30BrN5O6 and a molecular weight of 588.46 g/mol. Its IUPAC name is ethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate
PubChem CID135318529
Molecular FormulaC26H30BrN5O6
Molecular Weight588.46 g/mol
Exact Mass587.14
IUPAC Nameethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate
SMILESC=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)cc1C(=O)OCC
InChIInChI=1S/C26H30BrN5O6/c1-5-9-37-14-16-7-8-21(27)28-23(16)29-24(35)19-11-26(4)12-20(26)32(19)22(34)13-31-18(25(36)38-6-2)10-17(30-31)15(3)33/h5,7-8,10,19-20H,1,6,9,11-14H2,2-4H3,(H,28,29,35)/t19-,20+,26-/m0/s1
InChIKeyLAVNIAKRXGFXTC-UNVFRBQDSA-N
XLogP3.14
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate (CID 135318529) is ethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate is C=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)cc1C(=O)OCC.
What is the InChIKey of ethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate?
The InChIKey is LAVNIAKRXGFXTC-UNVFRBQDSA-N. The full InChI is InChI=1S/C26H30BrN5O6/c1-5-9-37-14-16-7-8-21(27)28-23(16)29-24(35)19-11-26(4)12-20(26)32(19)22(34)13-31-18(25(36)38-6-2)10-17(30-31)15(3)33/h5,7-8,10,19-20H,1,6,9,11-14H2,2-4H3,(H,28,29,35)/t19-,20+,26-/m0/s1.
What are the key properties of ethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate?
ethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate has a molecular weight of 588.46 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylate is sourced from PubChem (CID 135318529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).