(9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one

C21H26N4O2 — CID 162042663

IUPAC(9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one
SMILESCCCCOc1cc2c(nc1C)-c1cc3n[nH]c(=O)c-3cn1[C@H](C(C)C)C2
InChIInChI=1S/C21H26N4O2/c1-5-6-7-27-19-9-14-8-17(12(2)3)25-11-15-16(23-24-21(15)26)10-18(25)20(14)22-13(19)4/h9-12,17H,5-8H2,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyYXMDMGGMXQMMJN-KRWDZBQOSA-N
MW366.47 g/mol
LogP3.98
Rot. Bonds5

About (9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one

(9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one (PubChem CID 162042663) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one.

Molecular Properties

Compound Name(9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one
PubChem CID162042663
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one
SMILESCCCCOc1cc2c(nc1C)-c1cc3n[nH]c(=O)c-3cn1[C@H](C(C)C)C2
InChIInChI=1S/C21H26N4O2/c1-5-6-7-27-19-9-14-8-17(12(2)3)25-11-15-16(23-24-21(15)26)10-18(25)20(14)22-13(19)4/h9-12,17H,5-8H2,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyYXMDMGGMXQMMJN-KRWDZBQOSA-N
XLogP3.98
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one?
The IUPAC name of (9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one (CID 162042663) is (9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one.
What is the SMILES notation for (9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one?
The canonical SMILES for (9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one is CCCCOc1cc2c(nc1C)-c1cc3n[nH]c(=O)c-3cn1[C@H](C(C)C)C2.
What is the InChIKey of (9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one?
The InChIKey is YXMDMGGMXQMMJN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-5-6-7-27-19-9-14-8-17(12(2)3)25-11-15-16(23-24-21(15)26)10-18(25)20(14)22-13(19)4/h9-12,17H,5-8H2,1-4H3,(H,24,26)/t17-/m0/s1.
What are the key properties of (9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one?
(9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one has a molecular weight of 366.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-butoxy-4-methyl-9-propan-2-yl-3,10,14,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,11,15-hexaen-13-one is sourced from PubChem (CID 162042663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).