5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid

C32H34N2O4 — CID 122650863

IUPAC5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid
SMILESCCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=C3c1ccc(OCCCCC(=O)O)cc1)CCCN=2
InChIInChI=1S/C32H34N2O4/c1-2-34-15-6-8-23-18-26-30(20-28(23)34)38-29-19-27-22(7-5-14-33-27)17-25(29)32(26)21-10-12-24(13-11-21)37-16-4-3-9-31(35)36/h10-13,17-20H,2-9,14-16H2,1H3,(H,35,36)
InChIKeyOYAAJXQFSKBNQT-UHFFFAOYSA-N
MW510.63 g/mol
LogP5.01
Rot. Bonds8

About 5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid

5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid (PubChem CID 122650863) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is 5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid
PubChem CID122650863
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid
SMILESCCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=C3c1ccc(OCCCCC(=O)O)cc1)CCCN=2
InChIInChI=1S/C32H34N2O4/c1-2-34-15-6-8-23-18-26-30(20-28(23)34)38-29-19-27-22(7-5-14-33-27)17-25(29)32(26)21-10-12-24(13-11-21)37-16-4-3-9-31(35)36/h10-13,17-20H,2-9,14-16H2,1H3,(H,35,36)
InChIKeyOYAAJXQFSKBNQT-UHFFFAOYSA-N
XLogP5.01
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate
CID 169450608
2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid
CID 122494026
2,3,4,5-tetrachloro-6-(6,22-diethyl-2-oxa-22-aza-6-azoniapentacyclo[13.9.0.03,13.05,11.017,23]tetracosa-1(15),3,5,11,13,16,23-heptaen-14-yl)benzoate
CID 71586309
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
5-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43580051
4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
CID 135209195
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
5-(4-iodophenoxy)pentanoic acid
CID 22915460
5-oxo-5-(1-propyl-3,4-dihydro-2H-quinolin-7-yl)pentanoic acid
CID 82263541
2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide
CID 122605925
4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid
CID 169208634

Frequently Asked Questions

What is the IUPAC name of 5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid?
The IUPAC name of 5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid (CID 122650863) is 5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid.
What is the SMILES notation for 5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid?
The canonical SMILES for 5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid is CCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=C3c1ccc(OCCCCC(=O)O)cc1)CCCN=2.
What is the InChIKey of 5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid?
The InChIKey is OYAAJXQFSKBNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-2-34-15-6-8-23-18-26-30(20-28(23)34)38-29-19-27-22(7-5-14-33-27)17-25(29)32(26)21-10-12-24(13-11-21)37-16-4-3-9-31(35)36/h10-13,17-20H,2-9,14-16H2,1H3,(H,35,36).
What are the key properties of 5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid?
5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid has a molecular weight of 510.63 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid is sourced from PubChem (CID 122650863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).