[1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate

C35H30N2O7 — CID 67597216

IUPAC[1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate
SMILESCC#COc1ccc2ccccc2c1OCC(CCc1cccnc1)OC(=O)C1CCC(=O)N1C(=O)C(=O)c1ccccc1
InChIInChI=1S/C35H30N2O7/c1-2-21-42-30-18-15-25-10-6-7-13-28(25)33(30)43-23-27(16-14-24-9-8-20-36-22-24)44-35(41)29-17-19-31(38)37(29)34(40)32(39)26-11-4-3-5-12-26/h3-13,15,18,20,22,27,29H,14,16-17,19,23H2,1H3
InChIKeyDCTLOSOWFJVIDN-UHFFFAOYSA-N
MW590.63 g/mol
LogP4.92
Rot. Bonds11

About [1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate

[1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate (PubChem CID 67597216) has the molecular formula C35H30N2O7 and a molecular weight of 590.63 g/mol. Its IUPAC name is [1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate
PubChem CID67597216
Molecular FormulaC35H30N2O7
Molecular Weight590.63 g/mol
Exact Mass590.21
IUPAC Name[1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate
SMILESCC#COc1ccc2ccccc2c1OCC(CCc1cccnc1)OC(=O)C1CCC(=O)N1C(=O)C(=O)c1ccccc1
InChIInChI=1S/C35H30N2O7/c1-2-21-42-30-18-15-25-10-6-7-13-28(25)33(30)43-23-27(16-14-24-9-8-20-36-22-24)44-35(41)29-17-19-31(38)37(29)34(40)32(39)26-11-4-3-5-12-26/h3-13,15,18,20,22,27,29H,14,16-17,19,23H2,1H3
InChIKeyDCTLOSOWFJVIDN-UHFFFAOYSA-N
XLogP4.92
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 142038742
3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 20707822
5-oxo-1-phenyl-N-(3-pyridin-3-ylpropyl)pyrrolidine-2-carboxamide
CID 110607112
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
methyl 1-(2-oxo-2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 101432816
[(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate
CID 57245761
4-pyridin-3-ylbutan-2-yl 1-(3-oxoprop-1-en-2-yl)piperidine-2-carboxylate
CID 142189719
(3-hydroxy-5-pyridin-3-ylpentan-2-yl) carbamate
CID 174405332
2-(2-methylphenyl)sulfanyl-N-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
CID 124749391
(3-methoxy-4-methylphenyl)-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 136519929
(3S)-6-oxo-1-(2-phenylethyl)-N-(2-pyridin-3-ylethyl)piperidine-3-carboxamide
CID 42592382
3-(dipropylamino)-N-(pyridin-3-ylmethyl)propanamide
CID 109023509

Frequently Asked Questions

What is the IUPAC name of [1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of [1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate (CID 67597216) is [1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate is CC#COc1ccc2ccccc2c1OCC(CCc1cccnc1)OC(=O)C1CCC(=O)N1C(=O)C(=O)c1ccccc1.
What is the InChIKey of [1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate?
The InChIKey is DCTLOSOWFJVIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O7/c1-2-21-42-30-18-15-25-10-6-7-13-28(25)33(30)43-23-27(16-14-24-9-8-20-36-22-24)44-35(41)29-17-19-31(38)37(29)34(40)32(39)26-11-4-3-5-12-26/h3-13,15,18,20,22,27,29H,14,16-17,19,23H2,1H3.
What are the key properties of [1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate?
[1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate has a molecular weight of 590.63 g/mol, XLogP of 4.92, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-prop-1-ynoxynaphthalen-1-yl)oxy-4-pyridin-3-ylbutan-2-yl] 5-oxo-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67597216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).