benzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate

C36H33Cl2N9O5 — CID 87114104

IUPACbenzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)Nc1ccc(-c2cc(C(CC3CCN(C(=O)OCc4ccccc4)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIInChI=1S/C36H33Cl2N9O5/c1-51-35(49)40-28-11-7-25(8-12-28)29-19-31(42-43-34(29)38)30(17-24-15-16-46(20-24)36(50)52-21-23-5-3-2-4-6-23)41-33(48)14-9-26-18-27(37)10-13-32(26)47-22-39-44-45-47/h2-14,18-19,22,24,30H,15-17,20-21H2,1H3,(H,40,49)(H,41,48)/b14-9+
InChIKeyUFVRINUJKBJNCU-NTEUORMPSA-N
MW742.62 g/mol
LogP6.52
Rot. Bonds11

About benzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate

benzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 87114104) has the molecular formula C36H33Cl2N9O5 and a molecular weight of 742.62 g/mol. Its IUPAC name is benzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate
PubChem CID87114104
Molecular FormulaC36H33Cl2N9O5
Molecular Weight742.62 g/mol
Exact Mass741.20
IUPAC Namebenzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)Nc1ccc(-c2cc(C(CC3CCN(C(=O)OCc4ccccc4)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIInChI=1S/C36H33Cl2N9O5/c1-51-35(49)40-28-11-7-25(8-12-28)29-19-31(42-43-34(29)38)30(17-24-15-16-46(20-24)36(50)52-21-23-5-3-2-4-6-23)41-33(48)14-9-26-18-27(37)10-13-32(26)47-22-39-44-45-47/h2-14,18-19,22,24,30H,15-17,20-21H2,1H3,(H,40,49)(H,41,48)/b14-9+
InChIKeyUFVRINUJKBJNCU-NTEUORMPSA-N
XLogP6.52
TPSA166.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.62
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate (CID 87114104) is benzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate is COC(=O)Nc1ccc(-c2cc(C(CC3CCN(C(=O)OCc4ccccc4)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.
What is the InChIKey of benzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is UFVRINUJKBJNCU-NTEUORMPSA-N. The full InChI is InChI=1S/C36H33Cl2N9O5/c1-51-35(49)40-28-11-7-25(8-12-28)29-19-31(42-43-34(29)38)30(17-24-15-16-46(20-24)36(50)52-21-23-5-3-2-4-6-23)41-33(48)14-9-26-18-27(37)10-13-32(26)47-22-39-44-45-47/h2-14,18-19,22,24,30H,15-17,20-21H2,1H3,(H,40,49)(H,41,48)/b14-9+.
What are the key properties of benzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate?
benzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 742.62 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[6-chloro-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87114104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).