13-hexyl-17-(thiophen-2-ylmethyl)-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

C23H23N5OS — CID 664247

IUPAC13-hexyl-17-(thiophen-2-ylmethyl)-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)c1nc3ccccc3nc1n2Cc1cccs1
InChIInChI=1S/C23H23N5OS/c1-2-3-4-7-12-27-15-24-21-19(23(27)29)20-22(28(21)14-16-9-8-13-30-16)26-18-11-6-5-10-17(18)25-20/h5-6,8-11,13,15H,2-4,7,12,14H2,1H3
InChIKeySMYUZCFJQXXDNO-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.98
Rot. Bonds7

About 13-hexyl-17-(thiophen-2-ylmethyl)-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

13-hexyl-17-(thiophen-2-ylmethyl)-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 664247) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 13-hexyl-17-(thiophen-2-ylmethyl)-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 Name13-hexyl-17-(thiophen-2-ylmethyl)-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 CID664247
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name13-hexyl-17-(thiophen-2-ylmethyl)-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)c1nc3ccccc3nc1n2Cc1cccs1
InChIInChI=1S/C23H23N5OS/c1-2-3-4-7-12-27-15-24-21-19(23(27)29)20-22(28(21)14-16-9-8-13-30-16)26-18-11-6-5-10-17(18)25-20/h5-6,8-11,13,15H,2-4,7,12,14H2,1H3
InChIKeySMYUZCFJQXXDNO-UHFFFAOYSA-N
XLogP4.98
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-hexyl-17-(thiophen-2-ylmethyl)-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 13-hexyl-17-(thiophen-2-ylmethyl)-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 13-hexyl-17-(thiophen-2-ylmethyl)-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 664247) is 13-hexyl-17-(thiophen-2-ylmethyl)-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 13-hexyl-17-(thiophen-2-ylmethyl)-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 13-hexyl-17-(thiophen-2-ylmethyl)-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)c1nc3ccccc3nc1n2Cc1cccs1.
What is the InChIKey of 13-hexyl-17-(thiophen-2-ylmethyl)-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 SMYUZCFJQXXDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-2-3-4-7-12-27-15-24-21-19(23(27)29)20-22(28(21)14-16-9-8-13-30-16)26-18-11-6-5-10-17(18)25-20/h5-6,8-11,13,15H,2-4,7,12,14H2,1H3.
What are the key properties of 13-hexyl-17-(thiophen-2-ylmethyl)-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?
13-hexyl-17-(thiophen-2-ylmethyl)-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 417.54 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hexyl-17-(thiophen-2-ylmethyl)-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 664247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).