methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate

C19H19N5O5 — CID 71051615

IUPACmethyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1C[C@H]2CC1[C@H]1C(=O)N(c3cnc(C#N)c(C)c3)C(=O)N21
InChIInChI=1S/C19H19N5O5/c1-10-5-11(8-21-13(10)7-20)24-18(27)17-14-6-12(23(17)19(24)28)9-22(14)15(25)3-4-16(26)29-2/h5,8,12,14,17H,3-4,6,9H2,1-2H3/t12-,14?,17+/m1/s1
InChIKeyVQKQPIMDHZBMMB-YTQWVHSASA-N
MW397.39 g/mol
LogP0.34
Rot. Bonds4

About methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate

methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate (PubChem CID 71051615) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate
PubChem CID71051615
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Namemethyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1C[C@H]2CC1[C@H]1C(=O)N(c3cnc(C#N)c(C)c3)C(=O)N21
InChIInChI=1S/C19H19N5O5/c1-10-5-11(8-21-13(10)7-20)24-18(27)17-14-6-12(23(17)19(24)28)9-22(14)15(25)3-4-16(26)29-2/h5,8,12,14,17H,3-4,6,9H2,1-2H3/t12-,14?,17+/m1/s1
InChIKeyVQKQPIMDHZBMMB-YTQWVHSASA-N
XLogP0.34
TPSA123.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate (CID 71051615) is methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1C[C@H]2CC1[C@H]1C(=O)N(c3cnc(C#N)c(C)c3)C(=O)N21.
What is the InChIKey of methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate?
The InChIKey is VQKQPIMDHZBMMB-YTQWVHSASA-N. The full InChI is InChI=1S/C19H19N5O5/c1-10-5-11(8-21-13(10)7-20)24-18(27)17-14-6-12(23(17)19(24)28)9-22(14)15(25)3-4-16(26)29-2/h5,8,12,14,17H,3-4,6,9H2,1-2H3/t12-,14?,17+/m1/s1.
What are the key properties of methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate?
methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate has a molecular weight of 397.39 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate is sourced from PubChem (CID 71051615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).