[4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C35H34N2O7 — CID 140930746

IUPAC[4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESC#CCCCC(=O)OCc1cnc(C)c(OC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)c1COC(=O)CCCC#C
InChIInChI=1S/C35H34N2O7/c1-4-6-9-15-31(38)42-22-26-21-36-24(3)34(28(26)23-43-32(39)16-10-7-5-2)44-35(41)27-19-20-37-29(27)17-18-30(37)33(40)25-13-11-8-12-14-25/h1-2,8,11-14,17-18,21,27H,6-7,9-10,15-16,19-20,22-23H2,3H3
InChIKeyASHSTMBXAZCRHR-UHFFFAOYSA-N
MW594.66 g/mol
LogP5.21
Rot. Bonds14

About [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

[4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 140930746) has the molecular formula C35H34N2O7 and a molecular weight of 594.66 g/mol. Its IUPAC name is [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Name[4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID140930746
Molecular FormulaC35H34N2O7
Molecular Weight594.66 g/mol
Exact Mass594.24
IUPAC Name[4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESC#CCCCC(=O)OCc1cnc(C)c(OC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)c1COC(=O)CCCC#C
InChIInChI=1S/C35H34N2O7/c1-4-6-9-15-31(38)42-22-26-21-36-24(3)34(28(26)23-43-32(39)16-10-7-5-2)44-35(41)27-19-20-37-29(27)17-18-30(37)33(40)25-13-11-8-12-14-25/h1-2,8,11-14,17-18,21,27H,6-7,9-10,15-16,19-20,22-23H2,3H3
InChIKeyASHSTMBXAZCRHR-UHFFFAOYSA-N
XLogP5.21
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl]oxyacetic acid
CID 124780812
2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
4-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxy-4-oxobutanoic acid
CID 72700379
[5-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 59981455
4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 18720460
ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]acetate
CID 25148271
methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 44815857
5-benzoyl-N,N-dimethyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 20708721
2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 70506798
ethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate
CID 25148351
[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate
CID 146535303

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 140930746) is [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is C#CCCCC(=O)OCc1cnc(C)c(OC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)c1COC(=O)CCCC#C.
What is the InChIKey of [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is ASHSTMBXAZCRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O7/c1-4-6-9-15-31(38)42-22-26-21-36-24(3)34(28(26)23-43-32(39)16-10-7-5-2)44-35(41)27-19-20-37-29(27)17-18-30(37)33(40)25-13-11-8-12-14-25/h1-2,8,11-14,17-18,21,27H,6-7,9-10,15-16,19-20,22-23H2,3H3.
What are the key properties of [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
[4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 594.66 g/mol, XLogP of 5.21, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(hex-5-ynoyloxymethyl)-2-methyl-3-pyridinyl] 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 140930746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).