2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate

C33H39BrN6O3 — CID 90872847

IUPAC2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate
SMILESCN1CCN(CCOC(=O)[C@H](Cc2ccc(Nc3nccc4ccncc34)cc2)/N=C2\C(Br)C(=O)C23CCCCC3)CC1
InChIInChI=1S/C33H39BrN6O3/c1-39-15-17-40(18-16-39)19-20-43-32(42)27(38-29-28(34)30(41)33(29)11-3-2-4-12-33)21-23-5-7-25(8-6-23)37-31-26-22-35-13-9-24(26)10-14-36-31/h5-10,13-14,22,27-28H,2-4,11-12,15-21H2,1H3,(H,36,37)/b38-29+/t27-,28?/m0/s1
InChIKeyOGWDDSIAPCWONZ-TTWQOVPYSA-N
MW647.62 g/mol
LogP4.81
Rot. Bonds9

About 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate

2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate (PubChem CID 90872847) has the molecular formula C33H39BrN6O3 and a molecular weight of 647.62 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate
PubChem CID90872847
Molecular FormulaC33H39BrN6O3
Molecular Weight647.62 g/mol
Exact Mass646.23
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate
SMILESCN1CCN(CCOC(=O)[C@H](Cc2ccc(Nc3nccc4ccncc34)cc2)/N=C2\C(Br)C(=O)C23CCCCC3)CC1
InChIInChI=1S/C33H39BrN6O3/c1-39-15-17-40(18-16-39)19-20-43-32(42)27(38-29-28(34)30(41)33(29)11-3-2-4-12-33)21-23-5-7-25(8-6-23)37-31-26-22-35-13-9-24(26)10-14-36-31/h5-10,13-14,22,27-28H,2-4,11-12,15-21H2,1H3,(H,36,37)/b38-29+/t27-,28?/m0/s1
InChIKeyOGWDDSIAPCWONZ-TTWQOVPYSA-N
XLogP4.81
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.62
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate (CID 90872847) is 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate is CN1CCN(CCOC(=O)[C@H](Cc2ccc(Nc3nccc4ccncc34)cc2)/N=C2\C(Br)C(=O)C23CCCCC3)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate?
The InChIKey is OGWDDSIAPCWONZ-TTWQOVPYSA-N. The full InChI is InChI=1S/C33H39BrN6O3/c1-39-15-17-40(18-16-39)19-20-43-32(42)27(38-29-28(34)30(41)33(29)11-3-2-4-12-33)21-23-5-7-25(8-6-23)37-31-26-22-35-13-9-24(26)10-14-36-31/h5-10,13-14,22,27-28H,2-4,11-12,15-21H2,1H3,(H,36,37)/b38-29+/t27-,28?/m0/s1.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate?
2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate has a molecular weight of 647.62 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate is sourced from PubChem (CID 90872847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).