4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C18H15N5O — CID 170642829

IUPAC4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N)nn2ccc(-c3ccc4c(c3)N=CC#C[C@@H]4C)c12
InChIInChI=1S/C18H15N5O/c1-11-4-3-8-20-15-10-12(5-6-13(11)15)14-7-9-23-16(14)17(24-2)21-18(19)22-23/h5-11H,1-2H3,(H2,19,22)/t11-/m0/s1
InChIKeyFWDOVNBFUKGSLX-NSHDSACASA-N
MW317.35 g/mol
LogP2.81
Rot. Bonds2

About 4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642829) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170642829
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N)nn2ccc(-c3ccc4c(c3)N=CC#C[C@@H]4C)c12
InChIInChI=1S/C18H15N5O/c1-11-4-3-8-20-15-10-12(5-6-13(11)15)14-7-9-23-16(14)17(24-2)21-18(19)22-23/h5-11H,1-2H3,(H2,19,22)/t11-/m0/s1
InChIKeyFWDOVNBFUKGSLX-NSHDSACASA-N
XLogP2.81
TPSA77.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642829) is 4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N)nn2ccc(-c3ccc4c(c3)N=CC#C[C@@H]4C)c12.
What is the InChIKey of 4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is FWDOVNBFUKGSLX-NSHDSACASA-N. The full InChI is InChI=1S/C18H15N5O/c1-11-4-3-8-20-15-10-12(5-6-13(11)15)14-7-9-23-16(14)17(24-2)21-18(19)22-23/h5-11H,1-2H3,(H2,19,22)/t11-/m0/s1.
What are the key properties of 4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 317.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-[(6S)-6-methyl-2-azabicyclo[5.4.0]undeca-1(7),2,8,10-tetraen-4-yn-10-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).