3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C27H28N4O3 — CID 46889343

IUPAC3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CCO)c13)CNC2=O
InChIInChI=1S/C27H28N4O3/c1-30-14-19-20(29-30)7-6-16-23(19)25-18(13-28-27(25)33)24-17-12-15(22-4-2-3-11-34-22)5-8-21(17)31(9-10-32)26(16)24/h5,8,12,14,22,32H,2-4,6-7,9-11,13H2,1H3,(H,28,33)
InChIKeyCXCZDVRUMYTFMF-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.77
Rot. Bonds3

About 3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 46889343) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID46889343
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CCO)c13)CNC2=O
InChIInChI=1S/C27H28N4O3/c1-30-14-19-20(29-30)7-6-16-23(19)25-18(13-28-27(25)33)24-17-12-15(22-4-2-3-11-34-22)5-8-21(17)31(9-10-32)26(16)24/h5,8,12,14,22,32H,2-4,6-7,9-11,13H2,1H3,(H,28,33)
InChIKeyCXCZDVRUMYTFMF-UHFFFAOYSA-N
XLogP3.77
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 46889343) is 3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CCO)c13)CNC2=O.
What is the InChIKey of 3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is CXCZDVRUMYTFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-30-14-19-20(29-30)7-6-16-23(19)25-18(13-28-27(25)33)24-17-12-15(22-4-2-3-11-34-22)5-8-21(17)31(9-10-32)26(16)24/h5,8,12,14,22,32H,2-4,6-7,9-11,13H2,1H3,(H,28,33).
What are the key properties of 3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 456.55 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-19-methyl-7-(oxan-2-yl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 46889343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).