ethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate

C24H25BrCl2N4O4 — CID 91344653

IUPACethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cn1)/N=C1\C(Br)OC12CCCCC2
InChIInChI=1S/C24H25BrCl2N4O4/c1-2-34-23(33)18(31-20-21(25)35-24(20)8-4-3-5-9-24)10-14-6-7-15(11-29-14)30-22(32)19-16(26)12-28-13-17(19)27/h6-7,11-13,18,21H,2-5,8-10H2,1H3,(H,30,32)/b31-20+/t18-,21?/m0/s1
InChIKeyBMKNOUCGILDUJC-RHKRBOECSA-N
MW584.30 g/mol
LogP5.41
Rot. Bonds7

About ethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate

ethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate (PubChem CID 91344653) has the molecular formula C24H25BrCl2N4O4 and a molecular weight of 584.30 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate
PubChem CID91344653
Molecular FormulaC24H25BrCl2N4O4
Molecular Weight584.30 g/mol
Exact Mass582.04
IUPAC Nameethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cn1)/N=C1\C(Br)OC12CCCCC2
InChIInChI=1S/C24H25BrCl2N4O4/c1-2-34-23(33)18(31-20-21(25)35-24(20)8-4-3-5-9-24)10-14-6-7-15(11-29-14)30-22(32)19-16(26)12-28-13-17(19)27/h6-7,11-13,18,21H,2-5,8-10H2,1H3,(H,30,32)/b31-20+/t18-,21?/m0/s1
InChIKeyBMKNOUCGILDUJC-RHKRBOECSA-N
XLogP5.41
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.30
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate (CID 91344653) is ethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate is CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cn1)/N=C1\C(Br)OC12CCCCC2.
What is the InChIKey of ethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate?
The InChIKey is BMKNOUCGILDUJC-RHKRBOECSA-N. The full InChI is InChI=1S/C24H25BrCl2N4O4/c1-2-34-23(33)18(31-20-21(25)35-24(20)8-4-3-5-9-24)10-14-6-7-15(11-29-14)30-22(32)19-16(26)12-28-13-17(19)27/h6-7,11-13,18,21H,2-5,8-10H2,1H3,(H,30,32)/b31-20+/t18-,21?/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate?
ethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate has a molecular weight of 584.30 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-bromo-1-oxaspiro[3.5]nonan-3-ylidene)amino]-3-[5-[(3,5-dichloropyridine-4-carbonyl)amino]-2-pyridinyl]propanoate is sourced from PubChem (CID 91344653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).