2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide

C41H41NO7 — CID 10723014

IUPAC2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide
SMILESCCCC1(OCC(=O)NCc2ccc3ccc4cccc5ccc2c3c45)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C41H41NO7/c1-2-20-41(27-47-36-12-5-3-10-34(36)45-23-21-44-22-24-46-35-11-4-6-13-37(35)48-28-41)49-26-38(43)42-25-32-17-16-31-15-14-29-8-7-9-30-18-19-33(32)40(31)39(29)30/h3-19H,2,20-28H2,1H3,(H,42,43)
InChIKeyOTEDPTUTPNZKMJ-UHFFFAOYSA-N
MW659.78 g/mol
LogP7.70
Rot. Bonds7

About 2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide

2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide (PubChem CID 10723014) has the molecular formula C41H41NO7 and a molecular weight of 659.78 g/mol. Its IUPAC name is 2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide
PubChem CID10723014
Molecular FormulaC41H41NO7
Molecular Weight659.78 g/mol
Exact Mass659.29
IUPAC Name2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide
SMILESCCCC1(OCC(=O)NCc2ccc3ccc4cccc5ccc2c3c45)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C41H41NO7/c1-2-20-41(27-47-36-12-5-3-10-34(36)45-23-21-44-22-24-46-35-11-4-6-13-37(35)48-28-41)49-26-38(43)42-25-32-17-16-31-15-14-29-8-7-9-30-18-19-33(32)40(31)39(29)30/h3-19H,2,20-28H2,1H3,(H,42,43)
InChIKeyOTEDPTUTPNZKMJ-UHFFFAOYSA-N
XLogP7.70
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-dimethoxyphenoxy)-N-(naphthalen-2-ylmethyl)ethanamine
CID 14183467
2-(2-methoxyphenoxy)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3994068
2-(4-ethylphenoxy)-N-(naphthalen-1-ylmethyl)acetamide
CID 673847
2,24-Dioxa-5,21-diazahexacyclo[23.5.3.27,10.216,19.111,15.028,32]octatriaconta-1(31),7,9,11(36),12,14,16(35),17,19(34),25(33),26,28(32),29,37-tetradecaene-4,22-dione
CID 60168049
15,28-Dioxa-12,31-diazahexacyclo[31.2.2.27,10.12,6.016,21.022,27]tetraconta-1(35),2(40),3,5,7(39),8,10(38),16,18,20,22,24,26,33,36-pentadecaene-13,30-dione
CID 60168058
15,36-Dioxa-12,39-diazaoctacyclo[39.2.2.27,10.12,6.016,25.019,24.026,35.027,32]octatetraconta-1(43),2(48),3,5,7(47),8,10(46),16(25),17,19,21,23,26(35),27,29,31,33,41,44-nonadecaene-13,38-dione
CID 70685921
N-{[1-(3,4-dimethylbenzyl)-3-piperidinyl]methyl}-2-(2-methoxyphenoxy)acetamide
CID 45189158
2-(2-methoxyphenoxy)-N-(4-methylbenzyl)acetamide
CID 2899578
2-(2-fluorophenoxy)-N-methyl-N-(naphthalen-2-ylmethyl)acetamide
CID 17486917
2-(3,4-difluorophenoxy)-N-(1-naphthalen-2-ylethyl)acetamide
CID 17530272
N-[2-(2-methoxyphenoxy)ethyl]naphthalene-1-carboxamide
CID 607719
2-[[44-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]-3,6,9,12,15,18-hexaoxahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26,28,30(44),32,34,37(43),38,40-dodecaen-43-yl]oxy]-N-(pyren-1-ylmethyl)acetamide
CID 101735096

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide?
The IUPAC name of 2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide (CID 10723014) is 2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide is CCCC1(OCC(=O)NCc2ccc3ccc4cccc5ccc2c3c45)COc2ccccc2OCCOCCOc2ccccc2OC1.
What is the InChIKey of 2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide?
The InChIKey is OTEDPTUTPNZKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41NO7/c1-2-20-41(27-47-36-12-5-3-10-34(36)45-23-21-44-22-24-46-35-11-4-6-13-37(35)48-28-41)49-26-38(43)42-25-32-17-16-31-15-14-29-8-7-9-30-18-19-33(32)40(31)39(29)30/h3-19H,2,20-28H2,1H3,(H,42,43).
What are the key properties of 2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide?
2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide has a molecular weight of 659.78 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(pyren-1-ylmethyl)acetamide is sourced from PubChem (CID 10723014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).