3-cyclohexyl-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

C31H34N4O2 — CID 46889321

IUPAC3-cyclohexyl-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(C4CCCCC4)c13)CNC2=O
InChIInChI=1S/C31H34N4O2/c1-34-17-23-24(33-34)12-11-20-27(23)29-22(16-32-31(29)36)28-21-15-18(26-9-5-6-14-37-26)10-13-25(21)35(30(20)28)19-7-3-2-4-8-19/h10,13,15,17,19,26H,2-9,11-12,14,16H2,1H3,(H,32,36)
InChIKeyBVMNEXLWCLAYGS-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.28
Rot. Bonds2

About 3-cyclohexyl-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-cyclohexyl-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 46889321) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-cyclohexyl-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-cyclohexyl-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 CID46889321
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name3-cyclohexyl-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(C4CCCCC4)c13)CNC2=O
InChIInChI=1S/C31H34N4O2/c1-34-17-23-24(33-34)12-11-20-27(23)29-22(16-32-31(29)36)28-21-15-18(26-9-5-6-14-37-26)10-13-25(21)35(30(20)28)19-7-3-2-4-8-19/h10,13,15,17,19,26H,2-9,11-12,14,16H2,1H3,(H,32,36)
InChIKeyBVMNEXLWCLAYGS-UHFFFAOYSA-N
XLogP6.28
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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 46889321) is 3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C4CCCCC4)c13)CNC2=O.
What is the InChIKey of 3-cyclohexyl-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 BVMNEXLWCLAYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-34-17-23-24(33-34)12-11-20-27(23)29-22(16-32-31(29)36)28-21-15-18(26-9-5-6-14-37-26)10-13-25(21)35(30(20)28)19-7-3-2-4-8-19/h10,13,15,17,19,26H,2-9,11-12,14,16H2,1H3,(H,32,36).
What are the key properties of 3-cyclohexyl-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-cyclohexyl-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 494.64 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-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 46889321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).