propyl 4-[13-[(2R)-butan-2-yl]-14-methyl-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

C27H27N5O3 — CID 2023602

IUPACpropyl 4-[13-[(2R)-butan-2-yl]-14-methyl-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(C)nc32)cc1
InChIInChI=1S/C27H27N5O3/c1-5-15-35-27(34)18-11-13-19(14-12-18)32-24-22(26(33)31(16(3)6-2)17(4)28-24)23-25(32)30-21-10-8-7-9-20(21)29-23/h7-14,16H,5-6,15H2,1-4H3/t16-/m1/s1
InChIKeySSPKZVJZKDYVGJ-MRXNPFEDSA-N
MW469.55 g/mol
LogP5.13
Rot. Bonds6

About propyl 4-[13-[(2R)-butan-2-yl]-14-methyl-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-methyl-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 2023602) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is propyl 4-[13-[(2R)-butan-2-yl]-14-methyl-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-methyl-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 CID2023602
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Namepropyl 4-[13-[(2R)-butan-2-yl]-14-methyl-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(C)nc32)cc1
InChIInChI=1S/C27H27N5O3/c1-5-15-35-27(34)18-11-13-19(14-12-18)32-24-22(26(33)31(16(3)6-2)17(4)28-24)23-25(32)30-21-10-8-7-9-20(21)29-23/h7-14,16H,5-6,15H2,1-4H3/t16-/m1/s1
InChIKeySSPKZVJZKDYVGJ-MRXNPFEDSA-N
XLogP5.13
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propyl 4-[13-[(2R)-butan-2-yl]-14-methyl-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-methyl-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-methyl-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 2023602) is propyl 4-[13-[(2R)-butan-2-yl]-14-methyl-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-methyl-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-methyl-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(C)nc32)cc1.
What is the InChIKey of propyl 4-[13-[(2R)-butan-2-yl]-14-methyl-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 SSPKZVJZKDYVGJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-5-15-35-27(34)18-11-13-19(14-12-18)32-24-22(26(33)31(16(3)6-2)17(4)28-24)23-25(32)30-21-10-8-7-9-20(21)29-23/h7-14,16H,5-6,15H2,1-4H3/t16-/m1/s1.
What are the key properties of propyl 4-[13-[(2R)-butan-2-yl]-14-methyl-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-methyl-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 469.55 g/mol, XLogP of 5.13, 6 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-methyl-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 2023602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).