methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C27H30N5O5+ — CID 168770896

IUPACmethyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILES[C-]#[N+]c1ccc(-c2ccc(C(NC(=O)OC(C)(C)C)C(=O)OC)cn2)c(OC2=[N+](C)N=C(C3CC3)C2)c1
InChIInChI=1S/C27H29N5O5/c1-27(2,3)37-26(34)30-24(25(33)35-6)17-9-12-20(29-15-17)19-11-10-18(28-4)13-22(19)36-23-14-21(16-7-8-16)31-32(23)5/h9-13,15-16,24H,7-8,14H2,1-3,5-6H3/p+1
InChIKeyYIORTPCWIHALKN-UHFFFAOYSA-O
MW504.57 g/mol
LogP4.63
Rot. Bonds6

About methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 168770896) has the molecular formula C27H30N5O5+ and a molecular weight of 504.57 g/mol. Its IUPAC name is methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID168770896
Molecular FormulaC27H30N5O5+
Molecular Weight504.57 g/mol
Exact Mass504.22
IUPAC Namemethyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILES[C-]#[N+]c1ccc(-c2ccc(C(NC(=O)OC(C)(C)C)C(=O)OC)cn2)c(OC2=[N+](C)N=C(C3CC3)C2)c1
InChIInChI=1S/C27H29N5O5/c1-27(2,3)37-26(34)30-24(25(33)35-6)17-9-12-20(29-15-17)19-11-10-18(28-4)13-22(19)36-23-14-21(16-7-8-16)31-32(23)5/h9-13,15-16,24H,7-8,14H2,1-3,5-6H3/p+1
InChIKeyYIORTPCWIHALKN-UHFFFAOYSA-O
XLogP4.63
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 168770896) is methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is [C-]#[N+]c1ccc(-c2ccc(C(NC(=O)OC(C)(C)C)C(=O)OC)cn2)c(OC2=[N+](C)N=C(C3CC3)C2)c1.
What is the InChIKey of methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is YIORTPCWIHALKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29N5O5/c1-27(2,3)37-26(34)30-24(25(33)35-6)17-9-12-20(29-15-17)19-11-10-18(28-4)13-22(19)36-23-14-21(16-7-8-16)31-32(23)5/h9-13,15-16,24H,7-8,14H2,1-3,5-6H3/p+1.
What are the key properties of methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 504.57 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[2-[(5-cyclopropyl-2-methyl-4H-pyrazol-2-ium-3-yl)oxy]-4-isocyanophenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 168770896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).