2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate

C26H22N2O4 — CID 91074342

IUPAC2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate
SMILESCC(=O)OCCn1c2ccc(CO)cc2c2c3c[nH]c(O)c3c3c(c21)Cc1ccccc1-3
InChIInChI=1S/C26H22N2O4/c1-14(30)32-9-8-28-21-7-6-15(13-29)10-18(21)23-20-12-27-26(31)24(20)22-17-5-3-2-4-16(17)11-19(22)25(23)28/h2-7,10,12,27,29,31H,8-9,11,13H2,1H3
InChIKeyCFRSLVPIPTYBQC-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.61
Rot. Bonds4

About 2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate

2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate (PubChem CID 91074342) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate
PubChem CID91074342
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate
SMILESCC(=O)OCCn1c2ccc(CO)cc2c2c3c[nH]c(O)c3c3c(c21)Cc1ccccc1-3
InChIInChI=1S/C26H22N2O4/c1-14(30)32-9-8-28-21-7-6-15(13-29)10-18(21)23-20-12-27-26(31)24(20)22-17-5-3-2-4-16(17)11-19(22)25(23)28/h2-7,10,12,27,29,31H,8-9,11,13H2,1H3
InChIKeyCFRSLVPIPTYBQC-UHFFFAOYSA-N
XLogP4.61
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate with MolForge

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Related Compounds

3-[14-hydroxy-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate
CID 90796201
7-(1-butoxyethyl)-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol
CID 91340073
3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol
CID 90699627
2-[3-(hydroxymethyl)carbazol-9-yl]ethyl acetate
CID 143174420
3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate
CID 143386691
2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate
CID 159257187
13-deuterio-7-(ethoxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol
CID 91222703
[9-(2-ethoxyethyl)carbazol-3-yl]methanol
CID 125496237
7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
CID 157307025
3-ethyl-9-(9H-fluoren-1-ylmethyl)carbazole
CID 118149246
2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate
CID 54327845
[2-(9H-fluoren-3-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7502110

Frequently Asked Questions

What is the IUPAC name of 2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate?
The IUPAC name of 2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate (CID 91074342) is 2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate.
What is the SMILES notation for 2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate?
The canonical SMILES for 2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate is CC(=O)OCCn1c2ccc(CO)cc2c2c3c[nH]c(O)c3c3c(c21)Cc1ccccc1-3.
What is the InChIKey of 2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate?
The InChIKey is CFRSLVPIPTYBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-14(30)32-9-8-28-21-7-6-15(13-29)10-18(21)23-20-12-27-26(31)24(20)22-17-5-3-2-4-16(17)11-19(22)25(23)28/h2-7,10,12,27,29,31H,8-9,11,13H2,1H3.
What are the key properties of 2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate?
2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate has a molecular weight of 426.47 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate is sourced from PubChem (CID 91074342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).