3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate

C26H26N4O4 — CID 101234712

IUPAC3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate
SMILESO=C(OCCCn1cccc1)c1ccnc(-c2cc(C(=O)OCCCn3cccc3)ccn2)c1
InChIInChI=1S/C26H26N4O4/c31-25(33-17-5-15-29-11-1-2-12-29)21-7-9-27-23(19-21)24-20-22(8-10-28-24)26(32)34-18-6-16-30-13-3-4-14-30/h1-4,7-14,19-20H,5-6,15-18H2
InChIKeyCMRMOILRLQOHEF-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.24
Rot. Bonds11

About 3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate

3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate (PubChem CID 101234712) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate
PubChem CID101234712
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate
SMILESO=C(OCCCn1cccc1)c1ccnc(-c2cc(C(=O)OCCCn3cccc3)ccn2)c1
InChIInChI=1S/C26H26N4O4/c31-25(33-17-5-15-29-11-1-2-12-29)21-7-9-27-23(19-21)24-20-22(8-10-28-24)26(32)34-18-6-16-30-13-3-4-14-30/h1-4,7-14,19-20H,5-6,15-18H2
InChIKeyCMRMOILRLQOHEF-UHFFFAOYSA-N
XLogP4.24
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
Diethyl 2,6-dimethyl-2',4-bipyridine-3,5-dicarboxylate
CID 1070616
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
Pyridin-4-ylmethyl 9-pentylcarbazole-3-carboxylate
CID 73355622
2,2'-Bipyridine-4,4'-dicarboxylic acid
CID 688094
Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
CID 10589647
Diethyl [2,2'-Bipyridine]-5,5'-dicarboxylate
CID 12227215
Dimethyl 2,2'-Bipyridine-5,5'-dicarboxylate
CID 12970938
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
Benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164609283

Frequently Asked Questions

What is the IUPAC name of 3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of 3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate (CID 101234712) is 3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for 3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for 3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate is O=C(OCCCn1cccc1)c1ccnc(-c2cc(C(=O)OCCCn3cccc3)ccn2)c1.
What is the InChIKey of 3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate?
The InChIKey is CMRMOILRLQOHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c31-25(33-17-5-15-29-11-1-2-12-29)21-7-9-27-23(19-21)24-20-22(8-10-28-24)26(32)34-18-6-16-30-13-3-4-14-30/h1-4,7-14,19-20H,5-6,15-18H2.
What are the key properties of 3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate?
3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 4.24, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 101234712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).