17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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

C26H27N5O — CID 2004499

IUPAC17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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
SMILESCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc([C@H](C)CC)cc1
InChIInChI=1S/C26H27N5O/c1-5-15-30-17(4)27-24-22(26(30)32)23-25(29-21-10-8-7-9-20(21)28-23)31(24)19-13-11-18(12-14-19)16(3)6-2/h7-14,16H,5-6,15H2,1-4H3/t16-/m1/s1
InChIKeyUBAAOXSTYRXTNB-MRXNPFEDSA-N
MW425.54 g/mol
LogP5.52
Rot. Bonds5

About 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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 2004499) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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 CID2004499
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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
SMILESCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc([C@H](C)CC)cc1
InChIInChI=1S/C26H27N5O/c1-5-15-30-17(4)27-24-22(26(30)32)23-25(29-21-10-8-7-9-20(21)28-23)31(24)19-13-11-18(12-14-19)16(3)6-2/h7-14,16H,5-6,15H2,1-4H3/t16-/m1/s1
InChIKeyUBAAOXSTYRXTNB-MRXNPFEDSA-N
XLogP5.52
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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 2004499) is 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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 CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc([C@H](C)CC)cc1.
What is the InChIKey of 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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 UBAAOXSTYRXTNB-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H27N5O/c1-5-15-30-17(4)27-24-22(26(30)32)23-25(29-21-10-8-7-9-20(21)28-23)31(24)19-13-11-18(12-14-19)16(3)6-2/h7-14,16H,5-6,15H2,1-4H3/t16-/m1/s1.
What are the key properties of 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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 425.54 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-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 2004499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).