2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate

C28H23Cl3N8O4 — CID 140675146

IUPAC2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate
SMILESCOCCOC(=O)Nc1ccc(-c2nc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)[nH]c2Cl)nc1
InChIInChI=1S/C28H23Cl3N8O4/c1-42-8-9-43-28(41)33-17-3-5-20(32-13-17)25-26(31)35-27(34-25)22-7-4-18-10-15(11-24(40)39(18)22)19-12-16(29)2-6-21(19)38-14-23(30)36-37-38/h2-3,5-6,10-14,22H,4,7-9H2,1H3,(H,33,41)(H,34,35)/t22-/m0/s1
InChIKeySEQRBLWBHBJIEF-QFIPXVFZSA-N
MW641.90 g/mol
LogP5.57
Rot. Bonds8

About 2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate

2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate (PubChem CID 140675146) has the molecular formula C28H23Cl3N8O4 and a molecular weight of 641.90 g/mol. Its IUPAC name is 2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate
PubChem CID140675146
Molecular FormulaC28H23Cl3N8O4
Molecular Weight641.90 g/mol
Exact Mass640.09
IUPAC Name2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate
SMILESCOCCOC(=O)Nc1ccc(-c2nc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)[nH]c2Cl)nc1
InChIInChI=1S/C28H23Cl3N8O4/c1-42-8-9-43-28(41)33-17-3-5-20(32-13-17)25-26(31)35-27(34-25)22-7-4-18-10-15(11-24(40)39(18)22)19-12-16(29)2-6-21(19)38-14-23(30)36-37-38/h2-3,5-6,10-14,22H,4,7-9H2,1H3,(H,33,41)(H,34,35)/t22-/m0/s1
InChIKeySEQRBLWBHBJIEF-QFIPXVFZSA-N
XLogP5.57
TPSA141.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.90
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate (CID 140675146) is 2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate is COCCOC(=O)Nc1ccc(-c2nc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)[nH]c2Cl)nc1.
What is the InChIKey of 2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate?
The InChIKey is SEQRBLWBHBJIEF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H23Cl3N8O4/c1-42-8-9-43-28(41)33-17-3-5-20(32-13-17)25-26(31)35-27(34-25)22-7-4-18-10-15(11-24(40)39(18)22)19-12-16(29)2-6-21(19)38-14-23(30)36-37-38/h2-3,5-6,10-14,22H,4,7-9H2,1H3,(H,33,41)(H,34,35)/t22-/m0/s1.
What are the key properties of 2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate?
2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate has a molecular weight of 641.90 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[6-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 140675146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).