propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate

C28H29N5O3 — CID 40589219

IUPACpropyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate
SMILESCCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n([C@H](C)CC)c(CC)nc32)cc1
InChIInChI=1S/C28H29N5O3/c1-5-16-36-28(35)18-12-14-19(15-13-18)33-25-23(27(34)32(17(4)6-2)22(7-3)31-25)24-26(33)30-21-11-9-8-10-20(21)29-24/h8-15,17H,5-7,16H2,1-4H3/t17-/m1/s1
InChIKeyNYLVUZROZBJHIW-QGZVFWFLSA-N
MW483.57 g/mol
LogP5.38
Rot. Bonds7

About propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate

propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate (PubChem CID 40589219) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate
PubChem CID40589219
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Namepropyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate
SMILESCCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n([C@H](C)CC)c(CC)nc32)cc1
InChIInChI=1S/C28H29N5O3/c1-5-16-36-28(35)18-12-14-19(15-13-18)33-25-23(27(34)32(17(4)6-2)22(7-3)31-25)24-26(33)30-21-11-9-8-10-20(21)29-24/h8-15,17H,5-7,16H2,1-4H3/t17-/m1/s1
InChIKeyNYLVUZROZBJHIW-QGZVFWFLSA-N
XLogP5.38
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate?
The IUPAC name of propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate (CID 40589219) is propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate.
What is the SMILES notation for propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate?
The canonical SMILES for propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate is CCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n([C@H](C)CC)c(CC)nc32)cc1.
What is the InChIKey of propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate?
The InChIKey is NYLVUZROZBJHIW-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-5-16-36-28(35)18-12-14-19(15-13-18)33-25-23(27(34)32(17(4)6-2)22(7-3)31-25)24-26(33)30-21-11-9-8-10-20(21)29-24/h8-15,17H,5-7,16H2,1-4H3/t17-/m1/s1.
What are the key properties of propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate?
propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate has a molecular weight of 483.57 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[13-[(2R)-butan-2-yl]-14-ethyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate is sourced from PubChem (CID 40589219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).