1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate

C27H30N2O8 — CID 142339439

IUPAC1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate
SMILESC=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1OC
InChIInChI=1S/C27H30N2O8/c1-6-18-11-19(14-30)21(12-23(18)34-5)20-9-10-22(25(31)28-13-17-7-8-17)29-24(20)26(32)36-16(4)37-27(33)35-15(2)3/h6,9-12,14-17H,1,7-8,13H2,2-5H3,(H,28,31)
InChIKeyNVPVTLFZDFHFCK-UHFFFAOYSA-N
MW510.54 g/mol
LogP4.42
Rot. Bonds11

About 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate

1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate (PubChem CID 142339439) has the molecular formula C27H30N2O8 and a molecular weight of 510.54 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate
PubChem CID142339439
Molecular FormulaC27H30N2O8
Molecular Weight510.54 g/mol
Exact Mass510.20
IUPAC Name1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate
SMILESC=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1OC
InChIInChI=1S/C27H30N2O8/c1-6-18-11-19(14-30)21(12-23(18)34-5)20-9-10-22(25(31)28-13-17-7-8-17)29-24(20)26(32)36-16(4)37-27(33)35-15(2)3/h6,9-12,14-17H,1,7-8,13H2,2-5H3,(H,28,31)
InChIKeyNVPVTLFZDFHFCK-UHFFFAOYSA-N
XLogP4.42
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate?
The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate (CID 142339439) is 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate.
What is the SMILES notation for 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate?
The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate is C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1OC.
What is the InChIKey of 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate?
The InChIKey is NVPVTLFZDFHFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O8/c1-6-18-11-19(14-30)21(12-23(18)34-5)20-9-10-22(25(31)28-13-17-7-8-17)29-24(20)26(32)36-16(4)37-27(33)35-15(2)3/h6,9-12,14-17H,1,7-8,13H2,2-5H3,(H,28,31).
What are the key properties of 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate?
1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate has a molecular weight of 510.54 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 142339439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).