12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile

C23H28N6O2 — CID 4285117

IUPAC12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile
SMILESCCC1Cc2c(nc3c4c(nc(N5CCOCC5)c(C#N)c24)NC2(CCCCC2)N3)O1
InChIInChI=1S/C23H28N6O2/c1-2-14-12-15-17-16(13-24)21(29-8-10-30-11-9-29)25-19-18(17)20(26-22(15)31-14)28-23(27-19)6-4-3-5-7-23/h14H,2-12H2,1H3,(H,25,27)(H,26,28)
InChIKeyQFEBPVPXADBZHT-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.55
Rot. Bonds2

About 12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile

12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile (PubChem CID 4285117) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile.

Molecular Properties

Compound Name12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile
PubChem CID4285117
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile
SMILESCCC1Cc2c(nc3c4c(nc(N5CCOCC5)c(C#N)c24)NC2(CCCCC2)N3)O1
InChIInChI=1S/C23H28N6O2/c1-2-14-12-15-17-16(13-24)21(29-8-10-30-11-9-29)25-19-18(17)20(26-22(15)31-14)28-23(27-19)6-4-3-5-7-23/h14H,2-12H2,1H3,(H,25,27)(H,26,28)
InChIKeyQFEBPVPXADBZHT-UHFFFAOYSA-N
XLogP3.55
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile?
The IUPAC name of 12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile (CID 4285117) is 12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile.
What is the SMILES notation for 12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile?
The canonical SMILES for 12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile is CCC1Cc2c(nc3c4c(nc(N5CCOCC5)c(C#N)c24)NC2(CCCCC2)N3)O1.
What is the InChIKey of 12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile?
The InChIKey is QFEBPVPXADBZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-2-14-12-15-17-16(13-24)21(29-8-10-30-11-9-29)25-19-18(17)20(26-22(15)31-14)28-23(27-19)6-4-3-5-7-23/h14H,2-12H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile?
12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile has a molecular weight of 420.52 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile is sourced from PubChem (CID 4285117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).