3-[2-(diethylamino)ethyl]-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

C31H37N5O2 — CID 46889345

IUPAC3-[2-(diethylamino)ethyl]-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
SMILESCCN(CC)CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C31H37N5O2/c1-4-35(5-2)13-14-36-25-12-9-19(26-8-6-7-15-38-26)16-21(25)28-22-17-32-31(37)29(22)27-20(30(28)36)10-11-24-23(27)18-34(3)33-24/h9,12,16,18,26H,4-8,10-11,13-15,17H2,1-3H3,(H,32,37)
InChIKeyISFFVEFJUZTAIA-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.12
Rot. Bonds6

About 3-[2-(diethylamino)ethyl]-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-(diethylamino)ethyl]-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 46889345) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-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-(diethylamino)ethyl]-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 CID46889345
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC Name3-[2-(diethylamino)ethyl]-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
SMILESCCN(CC)CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C31H37N5O2/c1-4-35(5-2)13-14-36-25-12-9-19(26-8-6-7-15-38-26)16-21(25)28-22-17-32-31(37)29(22)27-20(30(28)36)10-11-24-23(27)18-34(3)33-24/h9,12,16,18,26H,4-8,10-11,13-15,17H2,1-3H3,(H,32,37)
InChIKeyISFFVEFJUZTAIA-UHFFFAOYSA-N
XLogP5.12
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(diethylamino)ethyl]-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-(diethylamino)ethyl]-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-(diethylamino)ethyl]-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 46889345) is 3-[2-(diethylamino)ethyl]-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-(diethylamino)ethyl]-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-(diethylamino)ethyl]-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 CCN(CC)CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 3-[2-(diethylamino)ethyl]-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 ISFFVEFJUZTAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-4-35(5-2)13-14-36-25-12-9-19(26-8-6-7-15-38-26)16-21(25)28-22-17-32-31(37)29(22)27-20(30(28)36)10-11-24-23(27)18-34(3)33-24/h9,12,16,18,26H,4-8,10-11,13-15,17H2,1-3H3,(H,32,37).
What are the key properties of 3-[2-(diethylamino)ethyl]-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-(diethylamino)ethyl]-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 511.67 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]-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 46889345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).