2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile

C25H28N4O — CID 146507629

IUPAC2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile
SMILESCCCC[C@@]1(CC)C=C(c2nc(C)c(C#N)o2)n2c3c(c4ccccc42)CCN[C@H]31
InChIInChI=1S/C25H28N4O/c1-4-6-12-25(5-2)14-20(24-28-16(3)21(15-26)30-24)29-19-10-8-7-9-17(19)18-11-13-27-23(25)22(18)29/h7-10,14,23,27H,4-6,11-13H2,1-3H3/t23-,25+/m1/s1
InChIKeyKKDJROWSFAINJB-NOZRDPDXSA-N
MW400.53 g/mol
LogP5.49
Rot. Bonds5

About 2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile

2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile (PubChem CID 146507629) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile
PubChem CID146507629
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile
SMILESCCCC[C@@]1(CC)C=C(c2nc(C)c(C#N)o2)n2c3c(c4ccccc42)CCN[C@H]31
InChIInChI=1S/C25H28N4O/c1-4-6-12-25(5-2)14-20(24-28-16(3)21(15-26)30-24)29-19-10-8-7-9-17(19)18-11-13-27-23(25)22(18)29/h7-10,14,23,27H,4-6,11-13H2,1-3H3/t23-,25+/m1/s1
InChIKeyKKDJROWSFAINJB-NOZRDPDXSA-N
XLogP5.49
TPSA66.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile?
The IUPAC name of 2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile (CID 146507629) is 2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile.
What is the SMILES notation for 2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile?
The canonical SMILES for 2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile is CCCC[C@@]1(CC)C=C(c2nc(C)c(C#N)o2)n2c3c(c4ccccc42)CCN[C@H]31.
What is the InChIKey of 2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile?
The InChIKey is KKDJROWSFAINJB-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H28N4O/c1-4-6-12-25(5-2)14-20(24-28-16(3)21(15-26)30-24)29-19-10-8-7-9-17(19)18-11-13-27-23(25)22(18)29/h7-10,14,23,27H,4-6,11-13H2,1-3H3/t23-,25+/m1/s1.
What are the key properties of 2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile?
2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile has a molecular weight of 400.53 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-4-butyl-4-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaen-2-yl]-4-methyl-1,3-oxazole-5-carbonitrile is sourced from PubChem (CID 146507629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).