2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide

C23H30N6O2 — CID 110195352

IUPAC2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide
SMILESO=C(NCCCn1cccn1)c1cccnc1N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C23H30N6O2/c30-21-7-1-6-20-18-13-17(15-29(20)21)14-27(16-18)22-19(5-2-8-24-22)23(31)25-9-3-11-28-12-4-10-26-28/h2,4-5,8,10,12,17-18,20H,1,3,6-7,9,11,13-16H2,(H,25,31)/t17-,18-,20-/m1/s1
InChIKeyXHMHSWYDMCASGR-QWFCFKBJSA-N
MW422.53 g/mol
LogP1.94
Rot. Bonds6

About 2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide

2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide (PubChem CID 110195352) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide
PubChem CID110195352
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide
SMILESO=C(NCCCn1cccn1)c1cccnc1N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C23H30N6O2/c30-21-7-1-6-20-18-13-17(15-29(20)21)14-27(16-18)22-19(5-2-8-24-22)23(31)25-9-3-11-28-12-4-10-26-28/h2,4-5,8,10,12,17-18,20H,1,3,6-7,9,11,13-16H2,(H,25,31)/t17-,18-,20-/m1/s1
InChIKeyXHMHSWYDMCASGR-QWFCFKBJSA-N
XLogP1.94
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide (CID 110195352) is 2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide is O=C(NCCCn1cccn1)c1cccnc1N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2.
What is the InChIKey of 2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide?
The InChIKey is XHMHSWYDMCASGR-QWFCFKBJSA-N. The full InChI is InChI=1S/C23H30N6O2/c30-21-7-1-6-20-18-13-17(15-29(20)21)14-27(16-18)22-19(5-2-8-24-22)23(31)25-9-3-11-28-12-4-10-26-28/h2,4-5,8,10,12,17-18,20H,1,3,6-7,9,11,13-16H2,(H,25,31)/t17-,18-,20-/m1/s1.
What are the key properties of 2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide?
2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 110195352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).