17-(2-phenylethyl)-13-propyl-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

C23H21N5O — CID 663941

IUPAC17-(2-phenylethyl)-13-propyl-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
SMILESCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1
InChIInChI=1S/C23H21N5O/c1-2-13-27-15-24-21-19(23(27)29)20-22(26-18-11-7-6-10-17(18)25-20)28(21)14-12-16-8-4-3-5-9-16/h3-11,15H,2,12-14H2,1H3
InChIKeyPMUHIQDTLDOSII-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.95
Rot. Bonds5

About 17-(2-phenylethyl)-13-propyl-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-(2-phenylethyl)-13-propyl-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 663941) has the molecular formula C23H21N5O and a molecular weight of 383.45 g/mol. Its IUPAC name is 17-(2-phenylethyl)-13-propyl-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-(2-phenylethyl)-13-propyl-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 CID663941
Molecular FormulaC23H21N5O
Molecular Weight383.45 g/mol
Exact Mass383.17
IUPAC Name17-(2-phenylethyl)-13-propyl-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
SMILESCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1
InChIInChI=1S/C23H21N5O/c1-2-13-27-15-24-21-19(23(27)29)20-22(26-18-11-7-6-10-17(18)25-20)28(21)14-12-16-8-4-3-5-9-16/h3-11,15H,2,12-14H2,1H3
InChIKeyPMUHIQDTLDOSII-UHFFFAOYSA-N
XLogP3.95
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 17-(2-phenylethyl)-13-propyl-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-(2-phenylethyl)-13-propyl-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-(2-phenylethyl)-13-propyl-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 663941) is 17-(2-phenylethyl)-13-propyl-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-(2-phenylethyl)-13-propyl-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-(2-phenylethyl)-13-propyl-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 CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1.
What is the InChIKey of 17-(2-phenylethyl)-13-propyl-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 PMUHIQDTLDOSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-2-13-27-15-24-21-19(23(27)29)20-22(26-18-11-7-6-10-17(18)25-20)28(21)14-12-16-8-4-3-5-9-16/h3-11,15H,2,12-14H2,1H3.
What are the key properties of 17-(2-phenylethyl)-13-propyl-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-(2-phenylethyl)-13-propyl-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 383.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-phenylethyl)-13-propyl-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 663941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).