3-(cyclohexylmethyl)-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

C32H36N4O2 — CID 46889322

IUPAC3-(cyclohexylmethyl)-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(CC4CCCCC4)c13)CNC2=O
InChIInChI=1S/C32H36N4O2/c1-35-18-24-25(34-35)12-11-21-28(24)30-23(16-33-32(30)37)29-22-15-20(27-9-5-6-14-38-27)10-13-26(22)36(31(21)29)17-19-7-3-2-4-8-19/h10,13,15,18-19,27H,2-9,11-12,14,16-17H2,1H3,(H,33,37)
InChIKeyYOSNZLGNAZKSBX-UHFFFAOYSA-N
MW508.67 g/mol
LogP6.36
Rot. Bonds3

About 3-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 46889322) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 CID46889322
Molecular FormulaC32H36N4O2
Molecular Weight508.67 g/mol
Exact Mass508.28
IUPAC Name3-(cyclohexylmethyl)-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(CC4CCCCC4)c13)CNC2=O
InChIInChI=1S/C32H36N4O2/c1-35-18-24-25(34-35)12-11-21-28(24)30-23(16-33-32(30)37)29-22-15-20(27-9-5-6-14-38-27)10-13-26(22)36(31(21)29)17-19-7-3-2-4-8-19/h10,13,15,18-19,27H,2-9,11-12,14,16-17H2,1H3,(H,33,37)
InChIKeyYOSNZLGNAZKSBX-UHFFFAOYSA-N
XLogP6.36
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 46889322) is 3-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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(CC4CCCCC4)c13)CNC2=O.
What is the InChIKey of 3-(cyclohexylmethyl)-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 YOSNZLGNAZKSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-35-18-24-25(34-35)12-11-21-28(24)30-23(16-33-32(30)37)29-22-15-20(27-9-5-6-14-38-27)10-13-26(22)36(31(21)29)17-19-7-3-2-4-8-19/h10,13,15,18-19,27H,2-9,11-12,14,16-17H2,1H3,(H,33,37).
What are the key properties of 3-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 508.67 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-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 46889322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).