2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate

C28H30N4O2 — CID 156743935

IUPAC2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate
SMILESC#CC/C(=C\C=C/CC)c1nc[nH]c1-c1ccc2nccc(C(=O)OCCN3CCCC3)c2c1
InChIInChI=1S/C28H30N4O2/c1-3-5-6-10-21(9-4-2)26-27(31-20-30-26)22-11-12-25-24(19-22)23(13-14-29-25)28(33)34-18-17-32-15-7-8-16-32/h2,5-6,10-14,19-20H,3,7-9,15-18H2,1H3,(H,30,31)/b6-5-,21-10+
InChIKeyKITCYVTZHDTBII-NYMUOHAUSA-N
MW454.57 g/mol
LogP5.25
Rot. Bonds9

About 2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate

2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate (PubChem CID 156743935) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate
PubChem CID156743935
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate
SMILESC#CC/C(=C\C=C/CC)c1nc[nH]c1-c1ccc2nccc(C(=O)OCCN3CCCC3)c2c1
InChIInChI=1S/C28H30N4O2/c1-3-5-6-10-21(9-4-2)26-27(31-20-30-26)22-11-12-25-24(19-22)23(13-14-29-25)28(33)34-18-17-32-15-7-8-16-32/h2,5-6,10-14,19-20H,3,7-9,15-18H2,1H3,(H,30,31)/b6-5-,21-10+
InChIKeyKITCYVTZHDTBII-NYMUOHAUSA-N
XLogP5.25
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate?
The IUPAC name of 2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate (CID 156743935) is 2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate is C#CC/C(=C\C=C/CC)c1nc[nH]c1-c1ccc2nccc(C(=O)OCCN3CCCC3)c2c1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate?
The InChIKey is KITCYVTZHDTBII-NYMUOHAUSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-3-5-6-10-21(9-4-2)26-27(31-20-30-26)22-11-12-25-24(19-22)23(13-14-29-25)28(33)34-18-17-32-15-7-8-16-32/h2,5-6,10-14,19-20H,3,7-9,15-18H2,1H3,(H,30,31)/b6-5-,21-10+.
What are the key properties of 2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate?
2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl 6-[4-[(4E,6Z)-nona-4,6-dien-1-yn-4-yl]-1H-imidazol-5-yl]quinoline-4-carboxylate is sourced from PubChem (CID 156743935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).