13-butan-2-yl-17-hexyl-14-methyl-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

C23H29N5O — CID 4262724

IUPAC13-butan-2-yl-17-hexyl-14-methyl-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
SMILESCCCCCCn1c2nc3ccccc3nc2c2c(=O)n(C(C)CC)c(C)nc21
InChIInChI=1S/C23H29N5O/c1-5-7-8-11-14-27-21-19(23(29)28(15(3)6-2)16(4)24-21)20-22(27)26-18-13-10-9-12-17(18)25-20/h9-10,12-13,15H,5-8,11,14H2,1-4H3
InChIKeyTXTNIXZPLLWKHS-UHFFFAOYSA-N
MW391.52 g/mol
LogP5.15
Rot. Bonds7

About 13-butan-2-yl-17-hexyl-14-methyl-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-butan-2-yl-17-hexyl-14-methyl-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 4262724) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 13-butan-2-yl-17-hexyl-14-methyl-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-butan-2-yl-17-hexyl-14-methyl-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 CID4262724
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name13-butan-2-yl-17-hexyl-14-methyl-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
SMILESCCCCCCn1c2nc3ccccc3nc2c2c(=O)n(C(C)CC)c(C)nc21
InChIInChI=1S/C23H29N5O/c1-5-7-8-11-14-27-21-19(23(29)28(15(3)6-2)16(4)24-21)20-22(27)26-18-13-10-9-12-17(18)25-20/h9-10,12-13,15H,5-8,11,14H2,1-4H3
InChIKeyTXTNIXZPLLWKHS-UHFFFAOYSA-N
XLogP5.15
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13-butan-2-yl-17-hexyl-14-methyl-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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Related Compounds

17-[(2R)-butan-2-yl]-13-hexyl-14-methyl-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 2038046
17-[(2R)-butan-2-yl]-13-hexyl-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 2028321
13-[(2R)-butan-2-yl]-14-methyl-17-[[(2R)-oxolan-2-yl]methyl]-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 2011641
13-butan-2-yl-17-(3,5-dimethylphenyl)-14-methyl-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 3820302
13-hexyl-14-methyl-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 2017369
13-[(2S)-butan-2-yl]-17-(4-ethoxyphenyl)-14-methyl-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 2022147
17-(3,4-dimethylphenyl)-13-hexyl-14-methyl-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 2015263
17-(3-bromophenyl)-13-butan-2-yl-14-methyl-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 3664259
methyl 4-(13-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 3848810
propyl 4-[13-[(2S)-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 2023601
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
17-(3-fluorophenyl)-13-heptyl-14-methyl-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 2006449

Frequently Asked Questions

What is the IUPAC name of 13-butan-2-yl-17-hexyl-14-methyl-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-butan-2-yl-17-hexyl-14-methyl-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 4262724) is 13-butan-2-yl-17-hexyl-14-methyl-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-butan-2-yl-17-hexyl-14-methyl-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-butan-2-yl-17-hexyl-14-methyl-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 CCCCCCn1c2nc3ccccc3nc2c2c(=O)n(C(C)CC)c(C)nc21.
What is the InChIKey of 13-butan-2-yl-17-hexyl-14-methyl-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 TXTNIXZPLLWKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-5-7-8-11-14-27-21-19(23(29)28(15(3)6-2)16(4)24-21)20-22(27)26-18-13-10-9-12-17(18)25-20/h9-10,12-13,15H,5-8,11,14H2,1-4H3.
What are the key properties of 13-butan-2-yl-17-hexyl-14-methyl-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-butan-2-yl-17-hexyl-14-methyl-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 391.52 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butan-2-yl-17-hexyl-14-methyl-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 4262724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).