17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C22H27N5O — CID 2028321

IUPAC17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2[C@H](C)CC
InChIInChI=1S/C22H27N5O/c1-4-6-7-10-13-26-14-23-20-18(22(26)28)19-21(27(20)15(3)5-2)25-17-12-9-8-11-16(17)24-19/h8-9,11-12,14-15H,4-7,10,13H2,1-3H3/t15-/m1/s1
InChIKeyGURNXYSIDIJSSD-OAHLLOKOSA-N
MW377.49 g/mol
LogP4.85
Rot. Bonds7

About 17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 2028321) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID2028321
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2[C@H](C)CC
InChIInChI=1S/C22H27N5O/c1-4-6-7-10-13-26-14-23-20-18(22(26)28)19-21(27(20)15(3)5-2)25-17-12-9-8-11-16(17)24-19/h8-9,11-12,14-15H,4-7,10,13H2,1-3H3/t15-/m1/s1
InChIKeyGURNXYSIDIJSSD-OAHLLOKOSA-N
XLogP4.85
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 2028321) is 17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2[C@H](C)CC.
What is the InChIKey of 17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is GURNXYSIDIJSSD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N5O/c1-4-6-7-10-13-26-14-23-20-18(22(26)28)19-21(27(20)15(3)5-2)25-17-12-9-8-11-16(17)24-19/h8-9,11-12,14-15H,4-7,10,13H2,1-3H3/t15-/m1/s1.
What are the key properties of 17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 377.49 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(2R)-butan-2-yl]-13-hexyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 2028321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).