(1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide

C19H24N8O4 — CID 135213537

IUPAC(1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide
SMILESC=CCON1C(=O)N2C[C@H]1c1c(C(=O)Nc3cnn(C)c3)nn(C)c1[C@H]2C(=O)N(C)C
InChIInChI=1S/C19H24N8O4/c1-6-7-31-27-12-10-26(19(27)30)16(18(29)23(2)3)15-13(12)14(22-25(15)5)17(28)21-11-8-20-24(4)9-11/h6,8-9,12,16H,1,7,10H2,2-5H3,(H,21,28)/t12-,16-/m0/s1
InChIKeyHZENORFITUJTMZ-LRDDRELGSA-N
MW428.45 g/mol
LogP0.45
Rot. Bonds6

About (1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide

(1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide (PubChem CID 135213537) has the molecular formula C19H24N8O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide.

Molecular Properties

Compound Name(1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide
PubChem CID135213537
Molecular FormulaC19H24N8O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name(1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide
SMILESC=CCON1C(=O)N2C[C@H]1c1c(C(=O)Nc3cnn(C)c3)nn(C)c1[C@H]2C(=O)N(C)C
InChIInChI=1S/C19H24N8O4/c1-6-7-31-27-12-10-26(19(27)30)16(18(29)23(2)3)15-13(12)14(22-25(15)5)17(28)21-11-8-20-24(4)9-11/h6,8-9,12,16H,1,7,10H2,2-5H3,(H,21,28)/t12-,16-/m0/s1
InChIKeyHZENORFITUJTMZ-LRDDRELGSA-N
XLogP0.45
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide?
The IUPAC name of (1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide (CID 135213537) is (1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide.
What is the SMILES notation for (1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide?
The canonical SMILES for (1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide is C=CCON1C(=O)N2C[C@H]1c1c(C(=O)Nc3cnn(C)c3)nn(C)c1[C@H]2C(=O)N(C)C.
What is the InChIKey of (1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide?
The InChIKey is HZENORFITUJTMZ-LRDDRELGSA-N. The full InChI is InChI=1S/C19H24N8O4/c1-6-7-31-27-12-10-26(19(27)30)16(18(29)23(2)3)15-13(12)14(22-25(15)5)17(28)21-11-8-20-24(4)9-11/h6,8-9,12,16H,1,7,10H2,2-5H3,(H,21,28)/t12-,16-/m0/s1.
What are the key properties of (1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide?
(1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide has a molecular weight of 428.45 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide is sourced from PubChem (CID 135213537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).